Publications

See the complete list of publications on Infoscience

2025

Journal Articles

Electronic structure of α-MnO2 and β-MnO2 through GW with vertex corrections

M. S. Abdallah; A. Pasquarello 

Physical Review Materials

2025

Vol. 9 , num. 1, p. 015402.

DOI : 10.1103/PhysRevMaterials.9.015402

2024

Journal Articles

Migration of hole polarons in anatase and rutile TiO2 through piecewise-linear functionals

G. Palermo; S. Falletta; A. Pasquarello 

Physical Review B

2024

Vol. 110 , num. 23, p. 235205.

DOI : 10.1103/PhysRevB.110.235205

Quasiparticle self-consistent GW with effective vertex corrections in the polarizability and the self-energy applied to MnO, FeO, CoO, and NiO

M. S. Abdallah; A. Pasquarello 

Physical Review B

2024

Vol. 110 , num. 15, p. 155105.

DOI : 10.1103/PhysRevB.110.155105

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites

H. Wang; R. Ouyang; W. Chen; A. Pasquarello 

Journal Of The American Chemical Society

2024

DOI : 10.1021/jacs.4c03507

First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

X. Zhang; M. E. Turiansky; L. Razinkovas; M. Maciaszek; P. Broqvist et al. 

Journal Of Applied Physics

2024

Vol. 135 , num. 15, p. 150901.

DOI : 10.1063/5.0205525

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

S. Falletta; A. Pasquarello 

Journal Of Applied Physics

2024

Vol. 135 , num. 13, p. 131101.

DOI : 10.1063/5.0197658

Dynamics of the charge transfer to solvent process in aqueous iodide

J. Lan; M. Chergui; A. Pasquarello 

Nature Communications

2024

Vol. 15 , num. 1, p. 2544.

DOI : 10.1038/s41467-024-46772-0

Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

A. Tal; T. Bischoff; A. Pasquarello 

Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS)

2024

Vol. 121 , num. 10, p. e2311472121.

DOI : 10.1073/pnas.2311472121

2023

Journal Articles

Band alignments through quasiparticle self-consistent GW with efficient vertex corrections

A. Lorin; T. Bischoff; A. Tal; A. Pasquarello 

Physical Review B

2023

Vol. 108 , num. 24, p. 245303.

DOI : 10.1103/PhysRevB.108.245303

2023 Roadmap on molecular modelling of electrochemical energy materials

C. Zhang; J. Cheng; Y. Chen; M. K. Y. Chan; Q. Cai et al. 

Journal Of Physics-Energy

2023

Vol. 5 , num. 4, p. 041501.

DOI : 10.1088/2515-7655/acfe9b

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

J. Yang; S. Falletta; A. Pasquarello 

Npj Computational Materials

2023

Vol. 9 , num. 1, p. 108.

DOI : 10.1038/s41524-023-01064-x

Polaron hopping through piecewise-linear functionals

S. Falletta; A. Pasquarello 

Physical Review B

2023

Vol. 107 , num. 20, p. 205125.

DOI : 10.1103/PhysRevB.107.205125

Many-body screening effects in liquid water

I. Reshetnyak; A. Lorin; A. Pasquarello 

Nature Communications

2023

Vol. 14 , num. 1, p. 2705.

DOI : 10.1038/s41467-023-38420-w

Theses

Self-Interaction and Polarons in Density Functional Theory

S. Falletta / Director(s) : A. Pasquarello 

Lausanne: EPFL

2023

p. 161.

DOI : 10.5075/epfl-thesis-10028

2022

Journal Articles

Hubbard U through polaronic defect states

S. Falletta; A. Pasquarello 

Npj Computational Materials

2022

Vol. 8 , num. 1, p. 263.

DOI : 10.1038/s41524-022-00958-6

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

H. Wang; A. Tal; T. Bischoff; P. Gono; A. Pasquarello 

Npj Computational Materials

2022

Vol. 8 , num. 1, p. 237.

DOI : 10.1038/s41524-022-00869-6

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

S. Lyu; J. Wiktor; A. Pasquarello 

ACS Catalysis

2022

Vol. 12 , num. 19, p. 11734 – 11742.

DOI : https://doi.org/10.1021/acscatal.2c03331

Polarons free from many-body self-interaction in density functional theory

S. Falletta; A. Pasquarello 

Physical Review B

2022

Vol. 106 , num. 12, p. 125119.

DOI : 10.1103/PhysRevB.106.125119

Many-Body Self-Interaction and Polarons

S. Falletta; A. Pasquarello 

Physical Review Letters

2022

Vol. 129 , num. 12, p. 126401.

DOI : 10.1103/PhysRevLett.129.126401

Temperature Dependent Properties of the Aqueous Electron

J. Lan; V. V. Rybkin; A. Pasquarello 

Angewandte Chemie International Edition

2022

p. e202209398.

DOI : 10.1002/anie.202209398

Atomic-Level Description of Thermal Fluctuations in Inorganic LeadHalide Perovskites

O. Cannelli; J. Wiktor; N. Colonna; L. Leroy; M. Puppin et al. 

The Journal of Physical Chemistry Letters

2022

Vol. 13 , num. 15, p. 3382 – 3391.

DOI : 10.1021/acs.jpclett.2c00281

One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

J. Yang; S. Falletta; A. Pasquarello 

The Journal of Physical Chemistry Letters

2022

Vol. 13 , num. 13, p. 3066 – 3071.

DOI : 10.1021/acs.jpclett.2c00414

Conference Papers

Decoupled Structural Responses upon Light and Thermal Functional Activation in CsPbBr3 Perovskites

O. Cannelli; J. Wiktor; N. Colonna; L. Leroy; M. Puppin et al. 

The International Conference on Ultrafast Phenomena (UP) 2022

2022

International Conference on Ultrafast Phenomena, Montreal, Canada, 2022-07-18 – 2022-07-22.

2021

Journal Articles

Electronic Structure of Water from Koopmans-Compliant Functionals

J. M. de Almeida; N. L. Nguyen; N. Colonna; W. Chen; C. Rodrigues Miranda et al. 

Journal of Chemical Theory and Computation

2021

Vol. 17 , num. 7, p. 3923 – 3930.

DOI : 10.1021/acs.jctc.1c00063

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Physical Review Research

2021

Vol. 3 , num. 2, p. 023182.

DOI : 10.1103/PhysRevResearch.3.023182

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

A. Tal; W. Chen; A. Pasquarello 

Physical Review B

2021

Vol. 103 , num. 16, p. L161104.

DOI : 10.1103/PhysRevB.103.L161104

High-performance NiOOH/FeOOH electrode for OER catalysis

P. Gono; A. Pasquarello 

The Journal of Chemical Physics

2021

Vol. 154 , num. 2, p. 024706.

DOI : 10.1063/5.0036019

Theses

Nonempirical hybrid functionals for advanced electronic-structure calculations

T. Bischoff / Director(s) : A. Pasquarello 

Lausanne: EPFL

2021

p. 162.

DOI : 10.5075/epfl-thesis-8474

Book Chapters

Atomic-Scale Modelling of Electrochemical Interfaces through Constant Fermi Level Molecular Dynamics

A. Bouzid; A. Pasquarello 

Atomic-Scale Modelling of Electrochemical Systems; John Wiley & Sons Ltd, 2021. p. 221 – 240.

ISBN : 9781119605614

DOI : 10.1002/9781119605652.ch7

2020

Journal Articles

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Z. Guo; F. Ambrosio; A. Pasquarello 

ACS Catalysis

2020

Vol. 10 , num. 22, p. 13186 – 13195.

DOI : 10.1021/acscatal.0c03006

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

S. Falletta; P. Gono; Z. Guo; S. Kampouri; K. C. Stylianou et al. 

Journal Of Materials Chemistry A

2020

Vol. 8 , num. 39, p. 20493 – 20502.

DOI : 10.1039/d0ta06028c

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

N. Osterbacka; P. Erhart; S. Falletta; A. Pasquarello; J. Wiktor 

Chemistry Of Materials

2020

Vol. 32 , num. 19, p. 8393 – 8400.

DOI : 10.1021/acs.chemmater.0c02345

Band alignment at beta-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations

S. Lyu; A. Pasquarello 

Applied Physics Letters

2020

Vol. 117 , num. 10, p. 102103.

DOI : 10.1063/5.0020442

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

E. Berger; J. Wiktor; A. Pasquarello 

The Journal of Physical Chemistry Letters

2020

Vol. 11 , num. 15, p. 6279 – 6285.

DOI : 10.1021/acs.jpclett.0c00418

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

A. Tal; P. Liu; G. Kresse; A. Pasquarello 

Physical Review Research

2020

Vol. 2 , num. 3, p. 032019.

DOI : 10.1103/PhysRevResearch.2.032019

Finite-size corrections of defect energy levels involving ionic polarization

S. Falletta; J. Wiktor; A. Pasquarello 

Physical Review B

2020

Vol. 102 , num. 4, p. 041115.

DOI : 10.1103/PhysRevB.102.041115

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

L. P. Ramirez; J-J. Gallet; F. Bournel; F. Lim; S. Carniato et al. 

The Journal of Physical Chemistry A

2020

Vol. 124 , num. 26, p. 5378 – 5388.

DOI : 10.1021/acs.jpca.0c03458

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Physical Review B

2020

Vol. 101 , num. 23, p. 235302.

DOI : 10.1103/PhysRevB.101.235302

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

P. Gono; A. Pasquarello 

Journal Of Chemical Physics

2020

Vol. 152 , num. 10, p. 104712.

DOI : 10.1063/1.5143235

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

G. Capano; F. Ambrosio; S. Kampouri; K. C. Stylianou; A. Pasquarello et al. 

Journal Of Physical Chemistry C

2020

Vol. 124 , num. 7, p. 4065 – 4072.

DOI : 10.1021/acs.jpcc.9b09453

Theses

Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships

P. Gono / Director(s) : A. Pasquarello 

Lausanne: EPFL

2020

p. 141.

DOI : 10.5075/epfl-thesis-8008

Book Chapters

Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics

A. Bouzid; A. Pasquarello 

Theory and Simulation in Physics for Materials Applications. Cutting-Edge Techniques in Theoretical and Computational Materials Science; Springer, 2020. p. 39 – 55.

ISBN : 9783030377908

DOI : 10.1007/978-3-030-37790-8_3

2019

Journal Articles

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

T. Bischoff; J. Wiktor; W. Chen; A. Pasquarello 

Physical Review Materials

2019

Vol. 3 , num. 12, p. 123802.

DOI : 10.1103/PhysRevMaterials.3.123802

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

N. G. Hoermann; Z. Guo; F. Ambrosio; O. Andreussi; A. Pasquarello et al. 

Npj Computational Materials

2019

Vol. 5 , p. 100.

DOI : 10.1038/s41524-019-0238-4

Picture of the wet electron: a localized transient state in liquid water

M. Pizzochero; F. Ambrosio; A. Pasquarello 

Chemical Science

2019

Vol. 10 , num. 31, p. 7442 – 7448.

DOI : 10.1039/c8sc05101a

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

A. Bouzid; A. Pasquarello 

Physica Status Solidi-Rapid Research Letters

2019

Vol. 13 , num. 8, p. 1800633.

DOI : 10.1002/pssr.201800633

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

P. Gono; F. Ambrosio; A. Pasquarello 

Journal Of Physical Chemistry C

2019

Vol. 123 , num. 30, p. 18467 – 18474.

DOI : 10.1021/acs.jpcc.9b05015

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

A. Bouzid; P. Gono; A. Pasquarello 

Journal of Catalysis

2019

Vol. 375 , p. 135 – 139.

DOI : 10.1016/j.jcat.2019.05.025

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Physical Review B

2019

Vol. 99 , num. 20, p. 201114.

DOI : 10.1103/PhysRevB.99.201114

Electron and Hole Polarons at the BiVO4-Water Interface

J. Wiktor; A. Pasquarello 

ACS Applied Materials & Interfaces

2019

Vol. 11 , num. 20, p. 18423 – 18426.

DOI : 10.1021/acsami.9b03566

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Z. Guo; F. Ambrosio; A. Pasquarello 

Physical Review Applied

2019

Vol. 11 , num. 2, p. 024040.

DOI : 10.1103/PhysRevApplied.11.024040

Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof

P. Oberholzer; E. Tervoort; A. Bouzid; A. Pasquarello; D. Kundu 

ACS Applied Materials & Interfaces

2019

Vol. 11 , num. 1, p. 674 – 682.

DOI : 10.1021/acsami.8b16284

Theses

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Z. Guo / Director(s) : A. Pasquarello 

Lausanne: EPFL

2019

p. 157.

DOI : 10.5075/epfl-thesis-9142

2018

Journal Articles

Reactivity and energy level of a localized hole in liquid water

F. Ambrosio; A. Pasquarello 

Physical Chemistry Chemical Physics

2018

Vol. 20 , num. 48, p. 30281 – 30289.

DOI : 10.1039/c8cp03682a

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

J. Wiktor; I. Reshetnyak; M. Strach; M. Scarongella; R. Buonsanti et al. 

The Journal of Physical Chemistry Letters

2018

Vol. 9 , num. 19, p. 5698 – 5703.

DOI : 10.1021/acs.jpclett.8b02323

Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation

J. Wiktor; F. Ambrosio; A. Pasquarello 

Journal Of Materials Chemistry A

2018

Vol. 6 , num. 35, p. 16863 – 16867.

DOI : 10.1039/c8ta06466k

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

A. Bouzid; A. Pasquarello 

The Journal of Physical Chemistry Letters

2018

Vol. 9 , num. 8, p. 1880 – 1884.

DOI : 10.1021/acs.jpclett.8b00573

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4−Water Interface from the Band Alignment

F. Ambrosio; J. Wiktor; A. Pasquarello 

ACS Energy Letters

2018

Vol. 3 , num. 4, p. 829 – 834.

DOI : 10.1021/acsenergylett.8b00104

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

W. Chen; G. Miceli; G. Rignanese; A. Pasquarello 

Physical Review Materials

2018

Vol. 2 , num. 7, p. 073803.

DOI : 10.1103/PhysRevMaterials.2.073803

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

G. Miceli; W. Chen; I. Reshetnyak; A. Pasquarello 

Physical Review B

2018

Vol. 97 , num. 12, p. 121112(R).

DOI : 10.1103/PhysRevB.97.121112

Partial vibrational density of states for amorphous solids from inelastic neutron scattering

D. A. J. Whittaker; L. Giacomazzi; D. Adroja; S. M. Bennington; A. Pasquarello et al. 

Physical Review B

2018

Vol. 98 , num. 6, p. 064205.

DOI : 10.1103/PhysRevB.98.064205

Role of Polarons in Water Splitting: The Case of BiVO4

J. Wiktor; F. Ambrosio; A. Pasquarello 

ACS ENERGY LETTERS

2018

Vol. 3 , num. 7, p. 1693 – 1697.

DOI : 10.1021/acsenergylett.8b00938

Absolute Energy Levels of Liquid Water

F. Ambrosio; Z. Guo; A. Pasquarello 

The Journal of Physical Chemistry Letters

2018

Vol. 9 , num. 12, p. 3212 – 3216.

DOI : 10.1021/acs.jpclett.8b00891

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface

F. Ambrosio; J. Wiktor; A. Pasquarello 

ACS Applied Materials & Interfaces

2018

Vol. 10 , num. 12, p. 10011 – 10021.

DOI : 10.1021/acsami.7b16545

Comment on “Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors”

W. Chen; A. Pasquarello 

Physical Review Letters

2018

Vol. 120 , num. 3, p. 039603.

DOI : 10.1103/PhysRevLett.120.039603

Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes

Z. Guo; F. Ambrosio; A. Pasquarello 

JOURNAL OF MATERIALS CHEMISTRY A

2018

Vol. 6 , num. 25, p. 11804 – 11810.

DOI : 10.1039/c8ta02179a

Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

P. Gono; J. Wiktor; F. Ambrosio; A. Pasquarello 

ACS CATALYSIS

2018

Vol. 8 , num. 7, p. 5847 – 5851.

DOI : 10.1021/acscatal.8b01120

Origin of low electron-hole recombination rate in metal halide perovskites

F. Ambrosio; J. Wiktor; F. De Angelis; A. Pasquarello 

Energy & Environmental Science

2018

Vol. 11 , num. 1, p. 101 – 105.

DOI : 10.1039/c7ee01981e

Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling

D. Kundu; P. Oberholzer; C. Glaros; A. Bouzid; E. Tervoort et al. 

Chemistry of Materials

2018

Vol. 30 , num. 11, p. 3874 – 3881.

DOI : 10.1021/acs.chemmater.8b01317

Alignment of Redox Levels at Semiconductor-Water Interfaces

Z. Guo; F. Ambrosio; W. Chen; P. Gono; A. Pasquarello 

Chemistry of Materials

2018

Vol. 30 , num. 1, p. 94 – 111.

DOI : 10.1021/acs.chemmater.7b02619

2017

Journal Articles

Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular dynamics

A. Bouzid; A. Pasquarello 

JOURNAL OF PHYSICS-CONDENSED MATTER

2017

Vol. 29 , num. 50.

DOI : 10.1088/1361-648X/aa9a00

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water

J. Wiktor; F. Ambrosio; A. Pasquarello 

Journal Of Chemical Physics

2017

Vol. 147 , num. 21, p. 216101.

DOI : 10.1063/1.5006146

Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces

D. Colleoni; G. Pourtois; A. Pasquarello 

Applied Physics Letters

2017

Vol. 110 , num. 11, p. 111602.

DOI : 10.1063/1.4977980

Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity

R. Meli; G. Miceli; A. Pasquarello 

Applied Physics Letters

2017

Vol. 110 , num. 7, p. 072101.

DOI : 10.1063/1.4975934

Accuracy of GW for calculating defect energy levels in solids

W. Chen; A. Pasquarello 

Physical Review B

2017

Vol. 96 , num. 2, p. 020101.

DOI : 10.1103/PhysRevB.96.020101

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

J. Wiktor; U. Rothlisberger; A. Pasquarello 

The Journal of Physical Chemistry Letters

2017

Vol. 8 , num. 22, p. 5507 – 5512.

DOI : 10.1021/acs.jpclett.7b02648

Electronic Levels of Excess Electrons in Liquid Water

F. Ambrosio; G. Miceli; A. Pasquarello 

The Journal of Physical Chemistry Letters

2017

Vol. 8 , num. 9, p. 2055 – 2059.

DOI : 10.1021/acs.jpclett.7b00699

Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

A. Bouzid; A. Pasquarello 

Physical Review Applied

2017

Vol. 8 , num. 1, p. 014010.

DOI : 10.1103/PhysRevApplied.8.014010

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

J. Wiktor; I. Reshetnyak; F. Ambrosio; A. Pasquarello 

Physical Review Materials

2017

Vol. 1 , num. 2, p. 022401.

DOI : 10.1103/PhysRevMaterials.1.022401

Electronic and structural characterization of barrier-type amorphous aluminium oxide

F. Evangelisti; M. Stiefel; O. Guseva; R. P. Nia; R. Hauert et al. 

Electrochimica Acta

2017

Vol. 224 , p. 503 – 516.

DOI : 10.1016/j.electacta.2016.12.090

Migration of Mg and other interstitial metal dopants in GaN

G. Miceli; A. Pasquarello 

Physica Status Solidi-Rapid Research Letters

2017

Vol. 11 , num. 7, p. 1700081.

DOI : 10.1002/pssr.201700081

Partial Molar Volumes of Aqua Ions from First Principles

J. Wiktor; F. Bruneval; A. Pasquarello 

Journal of Chemical Theory and Computation

2017

Vol. 13 , num. 8, p. 3427 – 3431.

DOI : 10.1021/acs.jctc.7b00474

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

A. Bouzid; A. Pasquarello 

Journal of Chemical Theory and Computation

2017

Vol. 13 , num. 4, p. 1769 – 1777.

DOI : 10.1021/acs.jctc.6b01232

2016

Journal Articles

Diffusion of interstitial oxygen in silicon and germanium: A hybrid functional study

D. Colleoni; A. Pasquarello 

Journal of physics. Condensed matter : an Institute of Physics journal

2016

Vol. 28 , num. 49.

DOI : 10.1088/0953-8984/28/49/495801

Self-compensation due to point defects in Mg-doped GaN

G. Miceli; A. Pasquarello 

Physical Review B

2016

Vol. 93 , num. 16, p. 165207.

DOI : 10.1103/PhysRevB.93.165207

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

G. Miceli; J. Hutter; A. Pasquarello 

Journal of Chemical Theory and Computation

2016

Vol. 12 , num. 8, p. 3456 – 3462.

DOI : 10.1021/acs.jctc.6b00271

Oxygen defects in GaAs: A hybrid functional study

D. Colleoni; A. Pasquarello 

Physical Review B

2016

Vol. 93 , num. 12, p. 125208.

DOI : 10.1103/PhysRevB.93.125208

Giant apparent lattice distortions in STM images of corrugated sp2-hybridised monolayers

Q. Dubout; F. Calleja; G. Sclauzero; M. Etzkorn; A. Lehnert et al. 

New Journal of Physics

2016

Vol. 18 , num. 10, p. 103027.

DOI : 10.1088/1367-2630/18/10/103027

Oxygen defects in amorphous Al2O3: A hybrid functional study

Z. Guo; F. Ambrosio; A. Pasquarello 

Applied Physics Letters

2016

Vol. 109 , num. 6, p. 062903.

DOI : 10.1063/1.4961125

Absolute deformation potentials of two-dimensional materials

J. Wiktor; A. Pasquarello 

Physical Review B

2016

Vol. 94 , num. 24, p. 245411.

DOI : 10.1103/PhysRevB.94.245411

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

F. Ambrosio; G. Miceli; A. Pasquarello 

The Journal of Physical Chemistry B

2016

Vol. 120 , num. 30, p. 7456 – 7470.

DOI : 10.1021/acs.jpcb.6b03876

Ab initio Electronic Structure of Liquid Water

W. Chen; F. Ambrosio; G. Miceli; A. Pasquarello 

Physical Review Letters

2016

Vol. 117 , p. 186401.

DOI : 10.1103/PhysRevLett.117.186401

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

F. Ambrosio; G. Miceli; A. Pasquarello 

The Journal of chemical physics

2016

Vol. 143 , num. 24.

DOI : 10.1063/1.4938189

2015

Journal Articles

Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

D. Colleoni; G. Miceli; A. Pasquarello 

Microelectronic Engineering

2015

Vol. 147 , p. 260 – 263.

DOI : 10.1016/j.mee.2015.04.117

Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

D. Colleoni; G. Miceli; A. Pasquarello 

Physical Review B

2015

Vol. 92 , num. 12, p. 125304.

DOI : 10.1103/PhysRevB.92.125304

Interfacial Ga-As suboxide: Structural and electronic properties

D. Colleoni; A. Pasquarello 

Applied Physics Letters

2015

Vol. 107 , num. 3, p. 031605.

DOI : 10.1063/1.4927311

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

G. Miceli; S. de Gironcoli; A. Pasquarello 

Journal of Chemical Physics

2015

Vol. 142 , num. 3, p. 034501.

DOI : 10.1063/1.4905333

Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

D. Colleoni; G. Miceli; A. Pasquarello 

Applied Physics Letters

2015

Vol. 107 , num. 21, p. 211601.

DOI : 10.1063/1.4936240

Accurate band gaps of extended systems via efficient vertex corrections in GW

W. Chen; A. Pasquarello 

Physical Review B

2015

Vol. 92 , num. 4, p. 041115.

DOI : 10.1103/PhysRevB.92.041115

Energetics of native point defects in GaN: A density-functional study

G. Miceli; A. Pasquarello 

Microelectronic Engineering

2015

Vol. 147 , p. 51 – 54.

DOI : 10.1016/j.mee.2015.04.015

Reviews

First-principles determination of defect energy levels through hybrid density functionals and GW

W. Chen; A. Pasquarello 

Journal of Physics: Condensed Matter

2015

Vol. 27 , num. 13, p. 133202.

DOI : 10.1088/0953-8984/27/13/133202

Theses

Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects

D. Colleoni / Director(s) : A. Pasquarello 

Lausanne: EPFL

2015

p. 134.

DOI : 10.5075/epfl-thesis-6898

2014

Journal Articles

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

J. F. Binder; A. Pasquarello 

Physical Review B

2014

Vol. 89 , num. 24, p. 245306.

DOI : 10.1103/PhysRevB.89.245306

Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond

G. Miceli; A. Pasquarello 

Applied Surface Science

2014

Vol. 291 , p. 16 – 19.

DOI : 10.1016/j.apsusc.2013.07.150

Band-edge positions in GW: Effects of starting point and self-consistency

W. Chen; A. Pasquarello 

Physical Review B

2014

Vol. 90 , num. 16, p. 165133.

DOI : 10.1103/PhysRevB.90.165133

Origin of Fermi-level pinning at GaAs surfaces and interfaces

D. Colleoni; G. Miceli; A. Pasquarello 

Journal of Physics: Condensed Matter

2014

Vol. 26 , num. 49, p. 492202.

DOI : 10.1088/0953-8984/26/49/492202

Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G(0)W(0)

K. Steiner; W. Chen; A. Pasquarello 

Physical Review B

2014

Vol. 89 , num. 20, p. 205309.

DOI : 10.1103/PhysRevB.89.205309

The O-As defect in GaAs: A hybrid density functional study

D. Colleoni; A. Pasquarello 

Applied Surface Science

2014

Vol. 291 , p. 6 – 10.

DOI : 10.1016/j.apsusc.2013.09.063

Infrared spectra of jennite and tobermorite from first-principles

A. Vidmer; G. Sclauzero; A. Pasquarello 

Cement and Concrete Research

2014

Vol. 60 , p. 11 – 23.

DOI : 10.1016/j.cemconres.2014.03.004

Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles

G. Sclauzero; A. Pasquarello 

Applied Surface Science

2014

Vol. 291 , p. 64 – 68.

DOI : 10.1016/j.apsusc.2013.09.031

2013

Journal Articles

Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study

G. Miceli; A. Pasquarello 

Microelectronic Engineering

2013

Vol. 109 , p. 60 – 63.

DOI : 10.1016/j.mee.2013.03.053

First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces

G. Miceli; A. Pasquarello 

Applied Physics Letters

2013

Vol. 102 , num. 20, p. 201607.

DOI : 10.1063/1.4807730

Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces

H-P. Komsa; A. Pasquarello 

Physical Review Letters

2013

Vol. 110 , num. 9, p. 095505.

DOI : 10.1103/PhysRevLett.110.095505

Assignment of Fermi-level pinning and optical transitions to the (As-Ga)(2)-O-As center in oxygen-doped GaAs

D. Colleoni; A. Pasquarello 

Applied Physics Letters

2013

Vol. 103 , num. 14, p. 142108.

DOI : 10.1063/1.4824309

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

G. Miceli; A. Pasquarello 

Applied Physics Letters

2013

Vol. 103 , num. 4, p. 041602.

DOI : 10.1063/1.4816661

First-principles study of H adsorption on graphene/SiC(0001)

G. Sclauzero; A. Pasquarello 

Physica Status Solidi B-Basic Solid State Physics

2013

Vol. 250 , num. 12, p. 2523 – 2528.

DOI : 10.1002/pssb.201300084

Amphoteric defects in GaAs leading to Fermi-level pinning: A hybrid functional study

D. Colleoni; A. Pasquarello 

Microelectronic Engineering

2013

Vol. 109 , p. 50 – 53.

DOI : 10.1016/j.mee.2013.03.068

Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

W. Chen; A. Pasquarello 

Physical Review B

2013

Vol. 88 , num. 11, p. 115104.

DOI : 10.1103/PhysRevB.88.115104

2012

Journal Articles

Finite-size supercell correction schemes for charged defect calculations

H-P. Komsa; T. T. Rantala; A. Pasquarello 

Physical Review B

2012

Vol. 86 , num. 4, p. 045112.

DOI : 10.1103/PhysRevB.86.045112

Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals

J. F. Binder; P. Broqvist; H-P. Komsa; A. Pasquarello 

Physical Review B

2012

Vol. 85 , p. 245305.

DOI : 10.1103/PhysRevB.85.245305

Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals

H-P. Komsa; A. Pasquarello 

Journal of Physics: Condensed Matter

2012

Vol. 24 , num. 4, p. 045801.

DOI : 10.1088/0953-8984/24/4/045801

Low-strain interface models for epitaxial graphene on SiC(0001)

G. Sclauzero; A. Pasquarello 

Diamond And Related Materials

2012

Vol. 23 , p. 178 – 183.

DOI : 10.1016/j.diamond.2011.11.001

Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

W. Chen; A. Pasquarello 

Physical Review B

2012

Vol. 86 , p. 035134.

DOI : 10.1103/PhysRevB.86.035134

Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation

G. Sclauzero; A. Pasquarello 

Physical Review B

2012

Vol. 85 , num. 16, p. 161405(R).

DOI : 10.1103/PhysRevB.85.161405

Conference Papers

Stability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces

J. F. Binder; P. Broqvist; A. Pasquarello 

Physica B: Condensed Matter

2012

26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, 2011-07-18 – 2011-07-22.

p. 2939 – 2942

DOI : 10.1016/j.physb.2011.08.075

Comparison between various finite-size supercell correction schemes for charged defect calculations

H-P. Komsa; T. Rantala; A. Pasquarello 

Physica B: Condensed Matter

2012

26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, 2011-07-17 – 2011-07-22.

p. 3063 – 3067

DOI : 10.1016/j.physb.2011.08.028

First principles study of electronic and structural properties of the Ge/GeO2 interface

P. Broqvist; J. F. Binder; A. Pasquarello 

Physica B: Condensed Matter

2012

26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, 2011-07-18 – 2011-07-22.

p. 2926 – 2931

DOI : 10.1016/j.physb.2011.08.037

Intrinsic defects in GaAs and In GaAs through hybrid functional calculations

H-P. Komsa; A. Pasquarello 

Physica B: Condensed Matter

2012

26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, 2011-07-17 – 2011-07-22.

p. 2833 – 2837

DOI : 10.1016/j.physb.2011.08.030

Medium range structure of tetrahedrally-bonded glasses through the first principles investigation of Raman spectra.

L. Giacomazzi; A. Pasquarello 

Aip Conference Proceedings

2012

Seventh International Conference of Computational Methods in Sciences and Engineering, Greece, 2009-09-29 – 2009-10-04.

p. 953 – 956

DOI : 10.1063/1.4771854

Theses

Electronic and Structural Properties of the Ge/GeO2 Interface through Hybrid Functionals

J. F. Binder / Director(s) : A. Pasquarello 

Lausanne: EPFL

2012

p. 141.

DOI : 10.5075/epfl-thesis-5363

2011

Journal Articles

Defect levels through hybrid density functionals: Insights and applications

A. Alkauskas; P. Broqvist; A. Pasquarello 

Physica Status Solidi B-Basic Solid State Physics

2011

Vol. 248 , p. 775 – 789.

DOI : 10.1002/pssb.201046195

Band offsets at the Ge/GeO2 interface through hybrid density functionals (vol 94, 141911, 2009)

P. Broqvist; J. F. Binder; A. Pasquarello 

Applied Physics Letters

2011

Vol. 98 , num. 12, p. 129901.

DOI : 10.1063/1.3571449

Defect levels of carbon-related defects at the SiC/SiO2 interface from hybrid functionals

F. Devynck; A. Alkauskas; P. Broqvist; A. Pasquarello 

Physical Review B

2011

Vol. 83 , num. 19, p. 195319.

DOI : 10.1103/PhysRevB.83.195319

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

A. Alkauskas; A. Pasquarello 

Physical Review B

2011

Vol. 84 , num. 12, p. 125206.

DOI : 10.1103/PhysRevB.84.125206

Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs

H-P. Komsa; A. Pasquarello 

Physical Review B

2011

Vol. 84 , num. 7, p. 075207.

DOI : 10.1103/PhysRevB.84.075207

Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts

M. Kibalchenko; J. R. Yates; C. Massobrio; A. Pasquarello 

Journal of Physical Chemistry C

2011

Vol. 115 , p. 7755 – 7759.

DOI : 10.1021/jp201345e

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

F. Devynck; A. Alkauskas; P. Broqvist; A. Pasquarello 

Physical Review B

2011

Vol. 84 , p. 235320.

DOI : 10.1103/PhysRevB.84.235320

Vibrational properties of vitreous GeSe2 with the Becke-Lee-Yang-Parr density functional

L. Giacomazzi; C. Massobrio; A. Pasquarello 

Journal of Physics: Condensed Matter

2011

Vol. 23 , p. 295401.

DOI : 10.1088/0953-8984/23/29/295401

Conference Papers

Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals

H-P. Komsa; A. Pasquarello 

Microelectronic Engineering

2011

17th International Conference on Insultating Films on Semiconductors, Grenoble, France, 2011-06-21 – 2011-06-24.

p. 1436 – 1439

DOI : 10.1016/j.mee.2011.03.081

Stability and charge transfer at the interface between SiC(0001) and epitaxial graphene

G. Sclauzero; A. Pasquarello 

Microelectronic Engineering

2011

17th International Conference on Insultating Films on Semiconductors, Grenoble, France, 2011-06-21 – 2011-06-24.

p. 1478 – 1481

DOI : 10.1016/j.mee.2011.03.138

Electron density of states at Ge/oxide interfaces due to GeOx formation

J. F. Binder; P. Broqvist; A. Pasquarello 

Microelectronic Engineering

2011

EMRS 2010 Spring Meeting on Post-Si-CMOS Electronic Devices – The Role of Ge and III-V Materials, Strasbourg, France, 2010-07-11.

p. 391 – 394

DOI : 10.1016/j.mee.2010.09.006

Charge Trapping in Substoichiometric Germanium Oxide

J. F. Binder; P. Broqvist; A. Pasquarello 

Microelectronic Engineering

2011

17th International Conference on Insultating Films on Semiconductors, Grenoble, France, 2011-06-21 – 2011-06-24.

p. 1428 – 1431

DOI : 10.1016/j.mee.2011.03.133

Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns

P. Broqvist; J. F. Binder; A. Pasquarello 

Microelectronic Engineering

2011

17th International Conference on Insulating Films on Semiconductors, Grenoble, France, 2011-06-21 – 2011-06-24.

p. 1467 – 1470

DOI : 10.1016/j.mee.2011.03.047

Books

Advanced Calculations for Defects in Materials: Electronic Structure Methods

A. Alkauskas; P. Deàk; J. Neugebauer; A. Pasquarello; C. G. Van de Walle 

Wiley-VCH, 2011.

Advanced Calculations for Defects in Materials

 

Wiley, Weinheim, 2011.

2010

Journal Articles

Formation of substoichiometric GeOx at the Ge-HfO2 interface

P. Broqvist; J. F. Binder; A. Pasquarello 

Applied Physics Letters

2010

Vol. 97 , num. 20, p. 202908.

DOI : 10.1063/1.3518491

Electron trapping in substoichiometric germanium oxide

J. F. Binder; P. Broqvist; A. Pasquarello 

Applied Physics Letters

2010

Vol. 97 , num. 9, p. 092903.

DOI : 10.1063/1.3486175

First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

M. Kibalchenko; J. R. Yates; A. Pasquarello 

Journal of Physics: Condensed Matter

2010

Vol. 22 , p. 145501.

DOI : 10.1088/0953-8984/22/14/145501

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

H-P. Komsa; P. Broqvist; A. Pasquarello 

Physical Review B

2010

Vol. 81 , num. 20, p. 205118.

DOI : 10.1103/PhysRevB.81.205118

Dangling bond charge transition levels in AlAs, GaAs, and InAs

H-P. Komsa; A. Pasquarello 

Applied Physics Letters

2010

Vol. 97 , num. 19, p. 191901.

DOI : 10.1063/1.3515422

Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study

P. Dahinden; P. Broqvist; A. Pasquarello 

Physical Review B

2010

Vol. 81 , p. 085331.

DOI : 10.1103/PhysRevB.81.085331

Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals

M. Kibalchenko; J. R. Yates; C. Massobrio; A. Pasquarello 

Physical Review B

2010

Vol. 82 , num. 2, p. 020202(R).

DOI : 10.1103/PhysRevB.82.020202

Metal adatoms on graphene and hexagonal boron nitride: Towards rational design of self-assembly templates

O. V. Yazyev; A. Pasquarello 

Physical Review B

2010

Vol. 82 , num. 4, p. 045407.

DOI : 10.1103/PhysRevB.82.045407

Conference Papers

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

P. Broqvist; A. Alkauskas; A. Pasquarello 

Physica Status Solidi A

2010

12th International Conference on Formation of Semiconductor Interfaces – From Semiconductor to Nanoscience and Applications with Biology, Weimar, Germany, 2009-07-05 – 2009-07-10.

p. 270 – 276

DOI : 10.1002/pssa.200982444

Defect levels of the Ge dangling bond defect

P. Broqvist; A. Alkauskas; A. Pasquarello 

PHYSICS OF SEMICONDUCTORS: 29th International Conference on the Physics of Semiconductors

2010

29th International Conference on the Physics of Semiconductors, Rio de Janeiro, Brazil, 2009-07-29 – 2009-08-01.

p. 81 – 82

DOI : 10.1063/1.3295564

Alignment of defect energy levels at the Si-SIO2 interface from hybrid density functional calculations

A. Alkauskas; P. Broqvist; A. Pasquarello 

PHYSICS OF SEMICONDUCTORS: 29th International Conference on the Physics of Semiconductors

2010

29th International Conference on the Physics of Semiconductors, Rio de Janeiro, Brazil, 2009-07-29 – 2009-08-01.

p. 79 – 80

DOI : 10.1063/1.3295562

Energy levels of candidate defects at interfaces SiC/SiO2 interfaces

F. Devynck; A. Alkauskas; P. Broqvist; A. Pasquarello 

PHYSICS OF SEMICONDUCTORS: 29th International Conference on the Physics of Semiconductors

2010

29th International Conference on the Physics of Semiconductors, Rio de Janeiro, Brazil, 2009-07-29 – 2009-08-01.

p. 108 – 109

DOI : 10.1063/1.3295319

Electronic and structural properties at Ge/GeO2 interfaces: A density-functional investigation

P. Broqvist; J. F. Binder; A. Pasquarello 

ECS Transactions

2010

8th International Symposium on High Dielectric Constant and Other Dielectric Materials for Nanoelectronics and Photonice Held During the 218th Meeting of the Electrochemical-Society (ECS), Las Vegas, NV, 2010-10-11 – 2010-10-15.

p. 123 – 132

DOI : 10.1149/1.3481599

Metal catalyst in CVD growth of carbon nanotubes: role of chemical composition

O. V. Yazyev; A. Pasquarello 

Physics of semiconductors : 29th International Conference, ICPS 29 : Rio de Janeiro, 27 July – 1 August 2008

2010

29th International Conference on the Physics of Semiconductors (ICPS), 2009-07-27 – 2009-08-01.

p. 543 – 544

DOI : 10.1063/1.3295548

2009

Journal Articles

A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion

A. Carvalho; A. Alkauskas; A. Pasquarello; A. K. Tagantsev; N. Setter 

Physical Review B

2009

Vol. 80 , num. 19, p. 195205.

DOI : 10.1103/PhysRevB.80.195205

Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra

L. Giacomazzi; P. Umari; A. Pasquarello 

Physical Review B

2009

Vol. 79 , num. 6, p. 064202.

DOI : 10.1103/PhysRevB.79.064202

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

P. Broqvist; A. Alkauskas; A. Pasquarello 

Physical Review B

2009

Vol. 80 , num. 8, p. 085114.

DOI : 10.1103/PhysRevB.80.085114

Atomistic model structure of the Ge(100)-GeO2 interface

P. Broqvist; J. F. Binder; A. Pasquarello 

Microelectronic Engineering

2009

Vol. 86 , num. 7-9, p. 1589 – 1591.

DOI : 10.1016/j.mee.2009.03.087

Band offsets at the Ge/GeO2 interface through hybrid density functionals

P. Broqvist; J. F. Binder; A. Pasquarello 

Applied Physics Letters

2009

Vol. 94 , num. 14, p. 141911.

DOI : 10.1063/1.3116612

Magnetoresistive junctions based on epitaxial graphene and hexagonal boron nitride

O. V. Yazyev; A. Pasquarello 

Physical Review B

2009

Vol. 80 , num. 3, p. 035408.

DOI : 10.1103/PhysRevB.80.035408

Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4

C. Massobrio; M. Celino; P. S. Salmon; R. A. Martin; M. Micoulaut et al. 

Physical Review B

2009

Vol. 79 , num. 17, p. 174201.

DOI : 10.1103/PhysRevB.79.174201

Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations

Z. Sljivancanin; H. Brune; A. Pasquarello 

Physical Review B

2009

Vol. 80 , num. 7, p. 075407.

DOI : 10.1103/PhysRevB.80.075407

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si-SiO2-HfO2 stack

P. Broqvist; A. Alkauskas; J. Godet; A. Pasquarello 

Journal Of Applied Physics

2009

Vol. 105 , num. 6, p. 061603.

DOI : 10.1063/1.3134523

Li-related defects in ZnO : hybrid functional calculations

A. Carvalho; A. Alkauskas; A. Pasquarello; A. Tagantsev; N. Setter 

Physica B: Condensed Matter

2009

Vol. 404 , num. 23-24, p. 4797 – 4799.

DOI : 10.1016/j.physb.2009.08.165

First principles study of substoichiometric germanium oxides

J. F. Binder; P. Broqvist; A. Pasquarello 

Microelectronic Engineering

2009

Vol. 86 , num. 7-9, p. 1760 – 1762.

DOI : 10.1016/j.mee.2009.03.101

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

P. Giannozzi; S. Baroni; N. Bonini; M. Calandra; R. Car et al. 

Journal of Physics: Condensed Matter

2009

Vol. 21 , num. 39, p. 395502.

DOI : 10.1088/0953-8984/21/39/395502

Student Projects

Interface between epitaxial graphene and silicon carbide: a first-principl study

J. R. Ruppen 

2009

Advisor(s): A. Pasquarello; O. V. Yazyev

2008

Journal Articles

Band gap opening at the 6H-SiC(0001) surface passivated by an epitaxial silicon oxynitride layer: A first-principles investigation

F. Devynck; A. Pasquarello 

Surface Science

2008

Vol. 602 , num. 18, p. 2989 – 2993.

DOI : 10.1016/j.susc.2008.07.036

Effect of metal elements in catalytic growth of carbon nanotubes

O. V. Yazyev; A. Pasquarello 

Physical Review Letters

2008

Vol. 100 , num. 15, p. 156102.

DOI : 10.1103/PhysRevLett.100.156102

Short and intermediate range order in amorphous GeSe2

C. Massobrio; A. Pasquarello 

Physical Review B

2008

Vol. 77 , num. 14, p. 144207.

DOI : 10.1103/PhysRevB.77.144207

First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface

F. Giustino; A. Pasquarello 

Physical Review B

2008

Vol. 78 , num. 7, p. 075307.

DOI : 10.1103/PhysRevB.78.075307

Band alignments and defect levels in Si-HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

P. Broqvist; A. Alkauskas; A. Pasquarello 

Applied Physics Letters

2008

Vol. 92 , num. 13, p. 132911.

DOI : 10.1063/1.2907704

Charge state of the O-2 molecule during silicon oxidation through hybrid functional calculations

A. Alkauskas; P. Broqvist; A. Pasquarello 

Physical Review B

2008

Vol. 78 , num. 16, p. 161305.

DOI : 10.1103/PhysRevB.78.161305

Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations

A. Alkauskas; P. Broqvist; F. Devynck; A. Pasquarello 

Physical Review Letters

2008

Vol. 101 , num. 10, p. 106802.

DOI : 10.1103/PhysRevLett.101.106802

Band offsets at the Si/SiO2 interface from many-body perturbation theory

R. Shaltaf; G. M. Rignanese; X. Gonze; F. Giustino; A. Pasquarello 

Physical Review Letters

2008

Vol. 100 , num. 18, p. 186401.

DOI : 10.1103/PhysRevLett.100.186401

Carbon diffusion in CVD growth of carbon nanotubes on metal nanoparticles

O. V. Yazyev; A. Pasquarello 

Physica Status Solidi B-Basic Solid State Physics

2008

Vol. 245 , num. 10, p. 2185 – 2188.

DOI : 10.1002/pssb.200879573

Charge transition levels of the Ge dangling bond defect at Ge/insulator interfaces

P. Broqvist; A. Alkauskas; A. Pasquarello 

Materials Science in Semiconductor Processing

2008

Vol. 11 , p. 226.

DOI : 10.1016/j.mssp.2008.10.010

Defect energy levels in density functional calculations: Alignment and band gap problem

A. Alkauskas; P. Broqvist; A. Pasquarello 

Physical Review Letters

2008

Vol. 101 , num. 4, p. 046405.

DOI : 10.1103/PhysRevLett.101.046405

Defect levels of dangling bonds in silicon and germanium through hybrid functionals

P. Broqvist; A. Alkauskas; A. Pasquarello 

Physical Review B

2008

Vol. 78 , num. 7, p. 075203.

DOI : 10.1103/PhysRevB.78.075203

Theses

First-principles study of defects at the SiC/SiO2 interface through hybrid functionals

F. Devynck / Director(s) : A. Pasquarello 

Lausanne: EPFL

2008

p. 132.

DOI : 10.5075/epfl-thesis-4100

2007

Journal Articles

Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: A first-principles investigation

N. Capron; P. Broqvist; A. Pasquarello 

Applied Physics Letters

2007

Vol. 91 , p. 192905.

DOI : 10.1063/1.2807282

Microscopic origin of concentration fluctuations over intermediate range distances in network-forming disordered systems

C. Massobrio; A. Pasquarello 

Physical Review B

2007

Vol. 75 , p. 014206.

DOI : 10.1103/PhysRevB.75.014206

Proton-induced fixed positive charge at the Si(100)-SiO2 interface

J. Godet; F. Giustino; A. Pasquarello 

Physical Review Letters

2007

Vol. 99 , p. 126102.

DOI : 10.1103/PhysRevLett.99.126102

Core-level photoelectron spectroscopy probing local strain at silicon surfaces and interfaces

O. V. Yazyev; A. Pasquarello 

Physics of Semiconductors, Pts a and B

2007

Vol. 893 , p. 7 – 8.

Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles

L. Giacomazzi; A. Pasquarello 

Journal of Physics: Condensed Matter

2007

Vol. 19 , num. 41, p. 415112.

DOI : 10.1088/0953-8984/19/41/415112

Protons at the Si-SiO2 interface: a first principle investigation

J. Godet; A. Pasquarello 

Microelectronic Engineering

2007

Vol. 84 , num. 9-10, p. 2035 – 2038.

DOI : 10.1016/j.mee.2007.04.122

Band gaps and dielectric constants of amorphous hafnium silicates: A first-principles investigation

P. Broqvist; A. Pasquarello 

Applied Physics Letters

2007

Vol. 90 , num. 8, p. 082907.

DOI : 10.1063/1.2643300

Electronic properties of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface: A first-principles investigation

F. Devynck; Z. Sljivancanin; A. Pasquarello 

Applied Physics Letters

2007

Vol. 91 , num. 6, p. 061930.

DOI : 10.1063/1.2769949

Semiconductor defects at the 4H-SiC(0001)/SiO2 interface

F. Devynck; A. Pasquarello 

Physica B-Condensed Matter

2007

Vol. 401 , p. 556 – 559.

DOI : 10.1016/j.physb.2007.09.020

Hydrogen in Si(100)-SiO2-HfO2 gate stacks: Relevant charge states and their location

J. Godet; P. Broqvist; A. Pasquarello 

Applied Physics Letters

2007

Vol. 91 , num. 26, p. 262901.

DOI : 10.1063/1.2828027

Alignment of hydrogen-related defect levels at the Si-SiO2 interface

A. Alkauskas; A. Pasquarello 

Physica B-Condensed Matter

2007

Vol. 401 , p. 546 – 549.

DOI : 10.1016/j.physb.2007.09.018

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

A. Alkauskas; A. Pasquarello 

Physica B-Condensed Matter

2007

Vol. 401 , p. 670 – 673.

DOI : 10.1016/j.physb.2007.09.048

Structural properties of amorphous GeSe2

C. Massobrio; A. Pasquarello 

Journal of Physics: Condensed Matter

2007

Vol. 19 , num. 41, p. 415111.

DOI : 10.1088/0953-8984/19/41/415111

Amorphous hafnium silicates: structural, electronic and dielectric properties

P. Broqvist; A. Pasquarello 

Microelectronic Engineering

2007

Vol. 84 , num. 9-10, p. 2416 – 2419.

DOI : 10.1016/j.mee.2007.04.013

Hyper-Raman spectrum of vitreous silica from first principles

P. Umari; A. Pasquarello 

Physical Review Letters

2007

Vol. 98 , num. 17, p. 176402.

DOI : 10.1103/PhysRevLett.98.176402

First principles investigation of defects at interfaces between silicon and amorphous high-kappa oxides

P. Broqvist; A. Pasquarello 

Microelectronic Engineering

2007

Vol. 84 , num. 9-10, p. 2022 – 2027.

DOI : 10.1016/j.mee.2007.04.075

First-principles investigation of the structural and vibrational properties of vitreous GeSe2

L. Giacomazzi; C. Massobrio; A. Pasquarello 

Physical Review B

2007

Vol. 75 , num. 17, p. 174207.

DOI : 10.1103/PhysRevB.75.174207

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

F. Devynck; F. Giustino; P. Broqvist; A. Pasquarello 

Physical Review B

2007

Vol. 76 , num. 7, p. 075351.

DOI : 10.1103/PhysRevB.76.075351

Conference Papers

Proton Diffusion in Amorphous SiO2 and Hafnium Silicate by Ab Initio Molecular Dynamics

J. Godet; A. Pasquarello 

PHYSICS OF SEMICONDUCTORS: 28th International Conference on the Physics of Semiconductors – ICPS 2006

2007

PHYSICS OF SEMICONDUCTORS: 28th International Conference on the Physics of Semiconductors – ICPS 2006, Vienna, Austria, 2006-07-24 – 2006-07-28.

p. 195 – 196

DOI : 10.1063/1.2729836

Structural and electronic properties of oxygen vacancies in monoclinic HfO2

P. Broqvist; A. Pasquarello 

Materials Research Society Symposium Proceedings

2007

Characterization of oxide/semiconductor interfaces for CMOS technologies, San Francisco, California, 2007-04-09 – 2007-04-13.

p. 108

DOI : 10.1557/PROC-0996-H01-08

Modeling of atomic-scale processes during silicon oxidation: charge state of the O2 molecule

A. Alkauskas; A. Pasquarello 

MRS Proceedings

2007

2007 MRS Spring Meeting, San Francisco, California, US, 2007-04-09 – 2007-04-09.

Atomistic model of the 4H(0001)SiC-SiO2 interface: structural and electronic properties

F. Devynck; F. Giustino; A. Pasquarello 

PHYSICS OF SEMICONDUCTORS: 28th International Conference on the Physics of Semiconductors – ICPS 2006

2007

PHYSICS OF SEMICONDUCTORS: 28th International Conference on the Physics of Semiconductors – ICPS 2006, Vienna, Austria, 2006-07-24 – 2006-07-28.

p. 307 – 308

DOI : 10.1063/1.2729890

Theses

First principles vibrational spectra of tetrahedrally-bonded glasses : SiO2, GeO2 and GeSe2

L. Giacomazzi / Director(s) : A. Pasquarello 

Lausanne: EPFL

2007

p. 138.

DOI : 10.5075/epfl-thesis-3738

2006

Journal Articles

Origin of fine structure in Si 2p photoelectron spectra at silicon surfaces and interfaces

O. V. Yazyev; A. Pasquarello 

Physical Review Letters

2006

Vol. 96 , num. 15, p. 157601.

DOI : 10.1103/PhysRevLett.96.157601

Vibrational spectra of vitreous germania from first-principles

L. Giacomazzi; P. Umari; A. Pasquarello 

Physical Review B

2006

Vol. 74 , num. 15, p. 155208.

DOI : 10.1103/PhysRevB.74.155208

Comment on “fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra” – Umari and Pasquarello reply

P. Umari; A. Pasquarello 

Physical Review Letters

2006

Vol. 96 , num. 19, p. 199702.

DOI : 10.1103/PhysRevLett.96.199702

Ion scattering simulations of the Si(100)-SiO2 interface

A. Bongiorno; A. Pasquarello; M. S. Hybertsen; L. C. Feldman 

Physical Review B

2006

Vol. 74 , num. 7, p. 075316.

DOI : 10.1103/PhysRevB.74.075316

Mixed Wannier-Bloch functions for electrons and phonons in periodic systems

F. Giustino; A. Pasquarello 

Physical Review Letters

2006

Vol. 96 , num. 21, p. 216403.

DOI : 10.1103/PhysRevLett.96.216403

Dielectric and infrared properties of ultrathin SiO2 layers on Si(100)

F. Giustino; A. Pasquarello 

Defects in High-k Gate Dielectric Stacks: Nano-Electronic Semiconductor Devices

2006

Vol. 220 , p. 385 – 396.

DOI : 10.1007/1-4020-4367-8_31

Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments

P. Broqvist; A. Pasquarello 

Applied Physics Letters

2006

Vol. 89 , num. 26, p. 262904.

DOI : 10.1063/1.2424441

Proton diffusion mechanism in amorphous SiO2

J. Godet; A. Pasquarello 

Physical Review Letters

2006

Vol. 97 , num. 15, p. 155901.

DOI : 10.1103/PhysRevLett.97.155901

2005

Journal Articles

Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si-SiO2 interfaces

A. Stirling; A. Pasquarello 

Journal of Physics: Condensed Matter

2005

Vol. 17 , num. 21, p. S2099 – S2113.

DOI : 10.1088/0953-8984/17/21/006

Infrared spectra at surfaces and interfaces from first principles: Evolution of the spectra across the Si(100)-SiO2 interface

F. Giustino; A. Pasquarello 

Physical Review Letters

2005

Vol. 95 , num. 18, p. 187402.

DOI : 10.1103/PhysRevLett.95.187402

Atomic-scale modelling of the Si(100)-SiO2 interface

F. Giustino; A. Bongiorno; A. Pasquarello 

Physics of Semiconductors, Pts a and B

2005

Vol. 772 , p. 423 – 426.

Density functional theory with finite electric field

P. Umari; A. Pasquarello 

International Journal of Quantum Chemistry

2005

Vol. 101 , num. 6, p. 666 – 670.

DOI : 10.1002/qua.20324

Infrared properties of ultrathin oxides on Si(100)

F. Giustino; A. Pasquarello 

Microelectronic Engineering

2005

Vol. 80 , p. 420 – 423.

DOI : 10.1016/j.mee.2005.04.025

An electronegativity-induced spin repulsion effect

A. Stirling; A. Pasquarello 

The Journal of Physical Chemistry A

2005

Vol. 109 , num. 37, p. 8385 – 8390.

DOI : 10.1021/jp053335h

Modelling of dielectric constants of amorphous Zr silicates

G. M. Rignanese; A. Pasquarello 

Journal of Physics: Condensed Matter

2005

Vol. 17 , p. S2089 – S2098.

DOI : 10.1088/0953-8984/17/21/005

Theory of atomic-scale dielectric permittivity at insulator interfaces

F. Giustino; A. Pasquarello 

Physical Review B

2005

Vol. 71 , p. 144104.

DOI : 10.1103/PhysRevB.71.144104

Atomic-scale modelling of kinetic processes occurring during silicon oxidation

A. Bongiorno; A. Pasquarello 

Journal of Physics: Condensed Matter

2005

Vol. 17 , num. 21, p. S2051 – S2063.

DOI : 10.1088/0953-8984/17/21/002

Comment on “Structural analysis of the SiO2/Si(100) interface by means of photoelectron diffraction”

A. Bongiorno; A. Pasquarello 

Physical Review Letters

2005

Vol. 94 , num. 18, p. 189601.

DOI : 10.1103/PhysRevLett.94.189601

Ab initio study of charged states of H in amorphous SiO2

J. Godet; A. Pasquarello 

Microelectronic Engineering

2005

Vol. 80 , p. 288 – 291.

DOI : 10.1016/j.mee.2005.04.082

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra

L. Giacomazzi; P. Umari; A. Pasquarello 

Physical Review Letters

2005

Vol. 95 , num. 7, p. 075505.

DOI : 10.1103/PhysRevLett.95.075505

Supported nanoclusters: Preadsorbates tuning catalytic activity

Z. Sljivancanin; A. Pasquarello 

Physical Review B

2005

Vol. 71 , num. 8, p. 081403.

DOI : 10.1103/PhysRevB.71.081403

Ab initio molecular dynamics of liquid hydrogen chloride

V. Dubois; A. Pasquarello 

The Journal of Chemical Physics

2005

Vol. 122 , num. 11, p. 114512.

DOI : 10.1063/1.1869972

Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra

P. Umari; A. Pasquarello 

Physical Review Letters

2005

Vol. 95 , num. 13, p. 137401.

DOI : 10.1103/PhysRevLett.95.137401

Erratum: Titanium oxides and silicates as high-K-kappa dielectrics: A first principles investigation (vol 101, pg 793, 2005)

G. M. Rignanese; X. Rocquefelte; X. Gonze; A. Pasquarello 

International Journal of Quantum Chemistry

2005

Vol. 103 , num. 3, p. 354 – 354.

DOI : 10.1002/qua.20643

O-2 oxidation reaction at the Si(100)-SiO2 interface: A first-principles investigation

A. Bongiorno; A. Pasquarello 

Journal of Materials Science

2005

Vol. 40 , num. 12, p. 3047 – 3050.

DOI : 10.1007/s10853-005-2663-7

Infrared and Raman spectra of disordered materials from first principles

P. Umari; A. Pasquarello 

Diamond and Related Materials

2005

Vol. 14 , num. 8, p. 1255 – 1261.

DOI : 10.1016/j.diamond.2004.12.007

Abrupt model interface for the 4H(1000)SiC-SiO2 interface

F. Devynck; F. Giustino; A. Pasquarello 

Microelectronic Engineering

2005

Vol. 80 , p. 38 – 41.

DOI : 10.1016/j.mee.2005.04.021

Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation

G. M. Rignanese; X. Rocquefelte; X. Gonze; A. Pasquarello 

International Journal of Quantum Chemistry

2005

Vol. 101 , num. 6, p. 793 – 801.

DOI : 10.1002/qua.20339

Equivalent oxide thickness of a thin oxide interlayer in gate insulator stacks on silicon

F. Giustino; A. Bongiorno; A. Pasquarello 

Applied Physics Letters

2005

Vol. 86 , p. 192901.

DOI : 10.1063/1.1923185

Electronic and dielectric properties of a suboxide interlayer at the silicon-oxide interface in MOS devices

F. Giustino; A. Pasquarello 

Surface Science

2005

Vol. 586 , num. 1-3, p. 183 – 191.

DOI : 10.1016/j.susc.2005.05.012

First-principles codes for computational crystallography in the Quantum-ESPRESSO package

S. Scandolo; P. Giannozzi; C. Cavazzoni; S. de Gironcoli; A. Pasquarello et al. 

Zeitschrift Fur Kristallographie

2005

Vol. 220 , num. 5-6, p. 574 – 579.

DOI : 10.1524/zkri.220.5.574.65062

Atomically controlled interfaces for future nanoelectronics

A. Pasquarello; A. M. Stoneham 

Journal of Physics: Condensed Matter

2005

Vol. 17 , num. 21, p. V1 – V5.

DOI : 10.1088/0953-8984/17/21/N01

Atomistic models of the Si(100)-SiO2 interface: structural, electronic and dielectric properties

F. Giustino; A. Bongiorno; A. Pasquarello 

Journal of Physics: Condensed Matter

2005

Vol. 17 , num. 21, p. S2065 – S2074.

DOI : 10.1088/0953-8984/17/21/003

Theses

Infrared properties of the Si-SiO2 interface from first principles

F. Giustino / Director(s) : A. Pasquarello 

Lausanne: EPFL

2005

p. 128.

DOI : 10.5075/epfl-thesis-3259

2004

Journal Articles

Finite electric field in density functional calculations with periodic boundary conditions

P. Umari; A. Pasquarello 

Computational Materials Science

2004

Vol. 30 , num. 1-2, p. 116 – 119.

DOI : 10.1016/j.commatsci.2004.01.018

Silicon crystal distortions at the Si(100)-SiO2 interface from analysis of ion-scattering

A. Bongiorno; A. Pasquarello; M. S. Hybertsen; L. C. Feldman 

Microelectronic Engineering

2004

Vol. 72 , num. 1-4, p. 197 – 200.

DOI : 10.1016/j.mee.2003.12.036

Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme

P. Umari; X. Gonze; A. Pasquarello 

Physical Review B

2004

Vol. 69 , num. 23, p. 235102.

DOI : 10.1103/PhysRevB.69.235102

Charge fluctuations and concentration fluctuations at intermediate-range distances in the disordered network-forming materials SiO2, SiSe2, and GeSe2

C. Massobrio; M. Celino; A. Pasquarello 

Physical Review B

2004

Vol. 70 , p. 174202.

DOI : 10.1103/PhysRevB.70.174202

Modeling phase separation in nonstoichiometric silica

V. M. Burlakov; G. A. D. Briggs; A. P. Sutton; A. Bongiorno; A. Pasquarello 

Physical Review Letters

2004

Vol. 93 , num. 13, p. 135501.

DOI : 10.1103/PhysRevLett.93.135501

Dielectric effect of a thin SiO2 interlayer at the interface between silicon and high-k oxides

F. Giustino; P. Umari; A. Pasquarello 

Microelectronic Engineering

2004

Vol. 72 , num. 1-4, p. 299 – 303.

DOI : 10.1016/j.mee.2004.01.011

Reaction of the oxygen molecule at the Si(100)-SiO2 interface during silicon oxidation

A. Bongiorno; A. Pasquarello 

Physical Review Letters

2004

Vol. 93 , p. 086102.

DOI : 10.1103/PhysRevLett.93.086102

First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium (vol B 69, art no 184301, 2004)

G. M. Rignanese; X. Gonze; G. C. Jun; K. J. Cho; A. Pasquarello 

Physical Review B

2004

Vol. 70 , num. 9, p. 099903.

DOI : 10.1103/PhysRevB.70.099903

Multiscale modeling of oxygen diffusion through the oxide during silicon oxidation

A. Bongiorno; A. Pasquarello 

Physical Review B

2004

Vol. 70 , num. 19, p. 195312.

DOI : 10.1103/PhysRevB.70.195312

Electronic structure at realistic Si(100)-SiO2 interfaces

F. Giustino; A. Bongiorno; A. Pasquarello 

Japanese Journal of Applied Physics Part 1-Regular Papers Brief Communications & Review Papers

2004

Vol. 43 , num. 11B, p. 7895 – 7898.

DOI : 10.1143/JJAP.43.7895

Dielectric susceptibility of dipolar molecular liquids by ab initio molecular dynamics: application to liquid HCl

V. Dubois; P. Umari; A. Pasquarello 

Chemical Physics Letters

2004

Vol. 390 , num. 1-3, p. 193 – 198.

DOI : 10.1016/j.cplett.2004.04.021

Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study

T. Oda; A. Pasquarello 

Physical Review B

2004

Vol. 70 , num. 13, p. 134402.

DOI : 10.1103/PhysRevB.70.134402

First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium

G. M. Rignanese; X. Gonze; G. Jun; K. J. Cho; A. Pasquarello 

Physical Review B

2004

Vol. 69 , num. 18, p. 184301.

DOI : 10.1103/PhysRevB.69.184301

Atomistic model structure of the Si(100)-SiO2 interface from a synthesis of experimental data

A. Bongiorno; A. Pasquarello 

Applied Surface Science

2004

Vol. 234 , num. 1-4, p. 190 – 196.

DOI : 10.1016/j.apsusc.2004.05.020

Nitrogen adsorption on a supported iron nanocluster

Z. Sljivancanin; A. Pasquarello 

Vacuum

2004

Vol. 74 , num. 2, p. 173 – 177.

DOI : 10.1016/j.vacuum.2003.12.117

Book Chapters

Atomic-scale investigation of the dielectric screening at the interface between silicon and its oxide

F. Giustino; A. Pasquarello 

Fundamentals of Novel Oxide/Semiconductor Interfaces; 2004. p. 3 – 7.

DOI : 10.1557/PROC-786-E6.28

Ab initio calculations of the structural, electronic and dynamical properties of high-kappa dielectrics

G. M. Rignanese; X. Gonze; A. Pasquarello 

High-K Gate Dielectrics; CRC Press, 2004. p. 431 – 466.

2003

Journal Articles

Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point samplings

P. Umari; A. Pasquarello 

Physical Review B

2003

Vol. 68 , num. 8, p. 085114.

DOI : 10.1103/PhysRevB.68.085114

Etude de propriétés structurales et dynamiques par dynamique moléculaire ab initio : Application aux verres et aux liquides vitreux

A. Pasquarello 

Journal De Physique IV

2003

Vol. 111 , p. 373 – 393.

DOI : 10.1051/jp4:2002831

Structural and magnetic correlations in liquid oxygen: an ab initio molecular dynamics study

T. Oda; A. Pasquarello 

Journal of Physics: Condensed Matter

2003

Vol. 15 , num. 1, p. S89 – S94.

DOI : 10.1088/0953-8984/15/1/310

Absence of charge-charge correlations at intermediate-range distances in disordered network-forming materials

C. Massobrio; A. Pasquarello 

Physical Review B

2003

Vol. 68 , num. 2, p. 020201.

DOI : 10.1103/PhysRevB.68.020201

Supported Fe nanoclusters: Evolution of magnetic properties with cluster size

Z. Sljivancanin; A. Pasquarello 

Physical Review Letters

2003

Vol. 90 , num. 24, p. 247202.

DOI : 10.1103/PhysRevLett.90.247202

Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum

P. Umari; X. Gonze; A. Pasquarello 

Physical Review Letters

2003

Vol. 90 , num. 2, p. 027401.

DOI : 10.1103/PhysRevLett.90.027401

Evidence of concentration fluctuations in disordered network-forming systems: the case of GeSe4 and SiSe2

C. Massobrio; M. Celino; A. Pasquarello 

Journal of Physics: Condensed Matter

2003

Vol. 15 , num. 16, p. S1537 – S1546.

DOI : 10.1088/0953-8984/15/16/303

First-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states

P. Umari; A. Pasquarello 

Journal of Physics: Condensed Matter

2003

Vol. 15 , num. 16, p. S1547 – S1552.

DOI : 10.1088/0953-8984/15/16/304

Transition structure at the Si(100)-SiO2 interface

A. Bongiorno; A. Pasquarello; M. S. Hybertsen; L. C. Feldman 

Physical Review Letters

2003

Vol. 90 , num. 18, p. 186101.

DOI : 10.1103/PhysRevLett.90.186101

Atomistic structure of the Si(100)-SiO2 interface: A synthesis of experimental data

A. Bongiorno; A. Pasquarello 

Applied Physics Letters

2003

Vol. 83 , num. 7, p. 1417 – 1419.

DOI : 10.1063/1.1604470

Dielectric discontinuity at interfaces in the atomic-scale limit: Permittivity of ultrathin oxide films on silicon

F. Giustino; P. Umari; A. Pasquarello 

Physical Review Letters

2003

Vol. 91 , num. 26, p. 267601.

DOI : 10.1103/PhysRevLett.91.267601

Dependence of the O-2 diffusion rate on oxide thickness during silicon oxidation

A. Bongiorno; A. Pasquarello 

Journal of Physics: Condensed Matter

2003

Vol. 15 , num. 16, p. S1553 – S1560.

DOI : 10.1088/0953-8984/15/16/305

Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water

A. Pasquarello; R. Resta 

Physical Review B

2003

Vol. 68 , num. 17, p. 174301.

DOI : 10.1103/PhysRevB.68.174302

Conference Papers

Car-Parrinello Molecular Dynamics in a Finite Homogeneous Electric Field

P. Umari; A. Pasquarello 

Fundamental Physics of Ferroelectrics 2003: Williamsburg, Virginia, February 2003

2003

Fundamental physics of ferroelectrics 2003, Williamsburgh, Virginia, US, 2003-02-02 – 2003-02-05.

p. 269 – 275

DOI : 10.1063/1.1609962

Atomic processes during silicon oxidation: Oxygen diffusion through the oxide layer

A. Bongiorno; A. Pasquarello 

Physics of Semiconductors 2002 Proceedings of the 26th International Conference, Edinburgh, 29 July to 2 August 2002

2003

Physics of Semiconductors 2002, Edinburgh, UK, 2002-07-29 – 2002-08-02.

New evidence for reconstruction at the Si(100)-SiO2 interface from analysis of ion scattering

A. Bongiorno; A. Pasquarello; M. S. Hybertsen; L. C. Feldman 

Physics of Semiconductors 2002 Proceedings of the 26th International Conference, Edinburgh, 29 July to 2 August 2002

2003

Physics of Semiconductors 2002, Edinburgh, UK, 2002-07-29 – 2002-08-02.

Theses

Raman spectra of disordered oxides from first principles

P. Umari / Director(s) : A. Pasquarello 

Lausanne: EPFL

2003

p. 124.

DOI : 10.5075/epfl-thesis-2774

Simulation of atomistic processes during silicon oxidation

A. Bongiorno / Director(s) : A. Pasquarello 

Lausanne: EPFL

2003

p. 125.

DOI : 10.5075/epfl-thesis-2788

2002

Journal Articles

Dielectric constants of Zr silicates: A first-principles study

G. M. Rignanese; F. Detraux; X. Gonze; A. Bongiorno; A. Pasquarello 

Physical Review Letters

2002

Vol. 89 , num. 11, p. 117601.

DOI : 10.1103/PhysRevLett.89.117601

First-principles modeling of paramagnetic Si dangling-bond defects in amorphous SiO2

A. Stirling; A. Pasquarello 

Physical Review B

2002

Vol. 66 , num. 24, p. 245201.

DOI : 10.1103/PhysRevB.66.245201

Atomic structure at the Si(001)-SiO2 interface: from the interpretation of Si 2p core-level shifts to a model structure

A. Bongiorno; A. Pasquarello 

Materials Science and Engineering B-Solid State Materials for Advanced Technology

2002

Vol. 96 , num. 2, p. 102 – 106.

DOI : 10.1016/S0921-5107(02)00299-4

Ab initio molecular dynamics in a finite homogeneous electric field

P. Umari; A. Pasquarello 

Physical Review Letters

2002

Vol. 89 , num. 15, p. 157602.

DOI : 10.1103/PhysRevLett.89.157602

Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O-4 molecular units

T. Oda; A. Pasquarello 

Physical Review Letters

2002

Vol. 89 , num. 19, p. 197204.

DOI : 10.1103/PhysRevLett.89.197204

Pressure-induced structural changes in liquid SiO2 from ab initio simulations

A. Trave; P. Tangney; S. Scandolo; A. Pasquarello; R. Car 

Physical Review Letters

2002

Vol. 89 , num. 24, p. 245504.

DOI : 10.1103/PhysRevLett.89.245504

Modeling of Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces

F. Giustino; A. Bongiorno; A. Pasquarello 

Applied Physics Letters

2002

Vol. 81 , num. 22, p. 4233 – 4235.

DOI : 10.1063/1.1526172

First-principles electronic structure study of Ti-PTCDA contacts

A. Palma; A. Pasquarello; R. Car 

Physical Review B

2002

Vol. 65 , num. 15, p. 155314.

DOI : 10.1103/PhysRevB.65.155314

Energetics of oxygen species in crystalline and amorphous SiO2: a first-principles investigation

A. Bongiorno; A. Pasquarello 

Solid-State Electronics

2002

Vol. 46 , num. 11, p. 1873 – 1878.

DOI : 10.1016/S0038-1101(02)00158-2

Modeling of the Raman spectrum of vitreous silica: concentration of small ring structures

P. Umari; A. Pasquarello 

Physica B-Condensed Matter

2002

Vol. 316 , p. 572 – 574.

DOI : 10.1016/S0921-4526(02)00576-8

Oxygen diffusion through the disordered oxide network during silicon oxidation

A. Bongiorno; A. Pasquarello 

Physical Review Letters

2002

Vol. 88 , num. 12, p. 125901.

DOI : 10.1103/PhysRevLett.88.125901

Conference Papers

A generalization of the effective-charge concept: Dynamical multipoles in molecular solids and liquids

A. Pasquarello; R. Resta 

Fundamental Physics of Ferroelectrics 2002

2002

Fundamental Physics of Ferroelectrics 2002, Washington D.C., US, 2002-02-03 – 2002-02-06.

p. 198 – 207

DOI : 10.1063/1.1499568

2001

Journal Articles

𝑠⁢𝑝²⁢/𝑠⁢𝑝³ hybridization ratio in amorphous carbon from C 1⁢𝑠 core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation

R. Haerle; E. Riedo; A. Pasquarello; A. Baldereschi 

Physical Review B

2001

Vol. 65 , num. 4, p. 045101.

DOI : 10.1103/PhysRevB.65.045101

Raman scattering intensities in alpha-quartz: A first-principles investigation

P. Umari; A. Pasquarello; A. Dal Corso 

Physical Review B

2001

Vol. 63 , num. 9, p. 95305.

DOI : 10.1103/PhysRevB.63.094305

Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study

G. M. Rignanese; A. Pasquarello 

Surface Science

2001

Vol. 490 , num. 1-2, p. L614 – L618.

DOI : 10.1016/S0039-6028(01)01343-7

First-principles simulation of vitreous systems

A. Pasquarello 

Current Opinion in Solid State & Materials Science

2001

Vol. 5 , num. 6, p. 503 – 508.

DOI : 10.1016/S1359-0286(02)00011-6

Origin of the first sharp diffraction peak in the structure factor of disordered network-forming systems: Layers or voids?

C. Massobrio; A. Pasquarello 

Journal of Chemical Physics

2001

Vol. 114 , num. 18, p. 7976 – 7979.

DOI : 10.1063/1.1365108

First solvation shell of the Cu(II) aqua ion: Evidence for fivefold coordination

A. Pasquarello; I. Petri; P. S. Salmon; O. Parisel; R. Car et al. 

Science

2001

Vol. 291 , num. 5505, p. 856 – 859.

DOI : 10.1126/science.291.5505.856

Short- and intermediate-range structure of liquid GeSe2

C. Massobrio; A. Pasquarello; R. Car 

Physical Review B

2001

Vol. 64 , num. 14, p. 144205.

DOI : 10.1103/PhysRevB.64.144205

First-principle study of C 1s core-level shifts in amorphous carbon

R. Haerle; A. Pasquarello; A. Baldereschi 

Computational Materials Science

2001

Vol. 22 , num. 1-2, p. 67 – 72.

DOI : 10.1016/S0927-0256(01)00167-7

Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts

G. M. Rignanese; A. Pasquarello 

Physical Review B

2001

Vol. 63 , num. 7, p. 75307.

DOI : 10.1103/PhysRevB.63.075307

First-principles study of structural, electronic, dynamical, and dielectric properties of zircon

G. M. Rignanese; X. Gonze; A. Pasquarello 

Physical Review B

2001

Vol. 63 , num. 10, p. 104305.

DOI : 10.1103/PhysRevB.63.104305

Oxygen species in SiO2: a first-principles investigation

A. Bongiorno; A. Pasquarello 

Microelectronic Engineering

2001

Vol. 59 , num. 1-4, p. 167 – 172.

DOI : 10.1016/S0167-9317(01)00661-X

First-principles study of dynamical and dielectric properties of tetragonal zirconia

G. M. Rignanese; F. Detraux; X. Gonze; A. Pasquarello 

Physical Review B

2001

Vol. 64 , num. 13, p. 134301.

DOI : 10.1103/PhysRevB.64.134301

Conference Papers

Interpretation of N 1s core-level shifts at nitrided Si(001)-SiO2 interfaces: A first-principles study

G. Rignanese; A. Pasquarello 

MRS Proceedings

2001

International workshop on device technology : Alternatives to SiO2 as Gate Dielectric for Future Si-Based Microelectronics, Porto Alegre, Brazil, 2001-09-03 – 2001-09-05.

Oxygen species in amorphous SiO2: Relative energetics and concentration of equilibrium sites

A. Bongiorno; A. Pasquarello 

MRS Proceedings

2001

International workshop on device technology : Alternatives to SiO2 as Gate Dielectric for Future Si-Based Microelectronics, Porto Alegre, Brazil, 2001-09-03 – 2001-09-05.

Book Chapters

Atomic dynamics during silicon oxidation

A. Pasquarello; M. S. Hybertsen; R. Car 

Fundamental Aspects of Silicon Oxidation; 2001. p. 107 – 125.

DOI : 10.1007/978-3-642-56711-7_6

2000

Journal Articles

Atomic structure and hyperfine spectrum of Pb-type defects at Si-Sio(2) interfaces: An ab-initio investigation

A. Stirling; A. Pasquarello; J. C. Charlier; R. Car 

Physics and Chemistry of Sio2 and the Si-Sio2 Interface – 4

2000

Vol. 2000 , num. 2, p. 283 – 293.

Vibrational amplitudes in vitreous silica

A. Pasquarello 

Physical Review B

2000

Vol. 61 , num. 6, p. 3951 – 3959.

DOI : 10.1103/PhysRevB.61.3951

Breakdown of intermediate-range order in liquid GeSe2 at high temperatures

C. Massobrio; F. H. M. van Roon; A. Pasquarello; S. W. De Leeuw 

Journal of Physics: Condensed Matter

2000

Vol. 12 , num. 46, p. L697 – L704.

DOI : 10.1088/0953-8984/12/46/102

Formation energy of threefold coordinated oxygen in SiO2 systems

A. Pasquarello 

Applied Surface Science

2000

Vol. 166 , num. 1-4, p. 451 – 454.

DOI : 10.1016/S0169-4332(00)00467-0

Validity of the bond-energy picture for the energetics at Si-SiO2 interfaces

A. Bongiorno; A. Pasquarello 

Physical Review B

2000

Vol. 62 , num. 24, p. 16326 – 16329.

DOI : 10.1103/PhysRevB.62.R16326

Si-O-Si bond-angle distribution in vitreous silica from first-principles Si-29 NMR analysis

F. Mauri; A. Pasquarello; B. G. Pfrommer; Y. G. Yoon; S. G. Louie 

Physical Review B

2000

Vol. 62 , num. 8, p. R4786 – R4789.

DOI : 10.1103/PhysRevB.62.R4786

Dangling bond defects at Si-SiO2 interfaces: Atomic structure of the P-b1 center

A. Stirling; A. Pasquarello; J. C. Charlier; R. Car 

Physical Review Letters

2000

Vol. 85 , num. 13, p. 2773 – 2776.

DOI : 10.1103/PhysRevLett.85.2773

Concentration fluctuations on intermediate range distances in liquid GeSe2: the critical role of ionicity

C. Massobrio; A. Pasquarello; R. Car 

Computational Materials Science

2000

Vol. 17 , num. 2-4, p. 115 – 121.

DOI : 10.1016/S0927-0256(00)00007-0

Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems

K. Raghavachari; A. Pasquarello; J. Eng; M. S. Hybertsen 

Applied Physics Letters

2000

Vol. 76 , num. 26, p. 3873 – 3875.

DOI : 10.1063/1.126805

First-principles study of NH3 exposed Si(001)2×1: Relation between N 1s core-level shifts and atomic structure

G. M. Rignanese; A. Pasquarello 

Applied Physics Letters

2000

Vol. 76 , num. 5, p. 553 – 555.

DOI : 10.1063/1.125815

Conference Papers

Model interface between silicon and disordered SiO2

A. Pasquarello; M. S. Hybertsen 

Proceedings of the Fourth International Symposium on the Physics and Chemistry of SiO2 and the Si-SiO2 Interface, Toronto, Canada, May 15-18, 2000

2000

Fourth International Symposium on the Physics and Chemistry of SiO2 and the Si-SiO2 Interface, Toronto, Canada, 2000-05-15 – 2000-05-18.

p. 271 – 282

1999

Journal Articles

Intermediate range order and bonding character in disordered network-forming systems

C. Massobrio; A. Pasquarello; R. Car 

Journal of the American Chemical Society

1999

Vol. 121 , num. 12, p. 2943 – 2944.

DOI : 10.1021/ja9808447

Number of independent partial structure factors for a disordered n-component system

D. L. Price; A. Pasquarello 

Physical Review B

1999

Vol. 59 , num. 1, p. 5 – 7.

DOI : 10.1103/PhysRevB.59.5

Network transformation processes during oxidation of silicon

A. Pasquarello 

Microelectronic Engineering

1999

Vol. 48 , num. 1-4, p. 89 – 94.

DOI : 10.1016/S0167-9317(99)00345-7

1998

Journal Articles

Structure of liquid GexSe1-x at the stiffness threshold composition

M. J. Haye; C. Massobrio; A. Pasquarello; A. De Vita; S. W. De Leeuw et al. 

Physical Review B

1998

Vol. 58 , num. 22, p. 14661 – 14664.

DOI : 10.1103/PhysRevB.58.R14661

Disordered SiO2 systems : a first-principles investigation

A. Pasquarello 

Présentation des travaux des trois lauréats

1998

num. 10.

Identification of Raman defect lines as signatures of ring structures in vitreous silica

A. Pasquarello; R. Car 

Physical Review Letters

1998

Vol. 80 , p. 5145 – 5147.

DOI : 10.1103/PhysRevLett.80.5145

Fully unconstrained approach to noncollinear magnetism: Application to small Fe clusters

T. Oda; A. Pasquarello; R. Car 

Physical Review Letters

1998

Vol. 80 , num. 16, p. 3622 – 3625.

DOI : 10.1103/PhysRevLett.80.3622

Microscopic structure of liquid GeSe2: The problem of concentration fluctuations over intermediate range distances

C. Massobrio; A. Pasquarello; R. Car 

Physical Review Letters

1998

Vol. 80 , num. 11, p. 2342 – 2345.

DOI : 10.1103/PhysRevLett.80.2342

A first principles study of small Cu-n clusters based on local-density and generalized-gradient approximations to density functional theory

C. Massobrio; A. Pasquarello; A. Dal Corso 

Computational Materials Science

1998

Vol. 10 , num. 1-4, p. 463 – 467.

DOI : 10.1016/S0927-0256(97)00124-9

Structural and electronic properties of small Cu-n clusters using generalized-gradient approximations within density functional theory

C. Massobrio; A. Pasquarello; A. Dal Corso 

Journal of Chemical Physics

1998

Vol. 109 , num. 16, p. 6626 – 6630.

DOI : 10.1063/1.477313

Dynamics of structural relaxation upon Rydberg excitation of an impurity in an Ar crystal

S. Jimenez; A. Pasquarello; R. Car; M. Chergui 

Chemical Physics

1998

Vol. 233 , num. 2-3, p. 343 – 352.

DOI : 10.1016/S0301-0104(98)00154-2

Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments

A. Pasquarello; J. Sarnthein; R. Car 

Physical Review B

1998

Vol. 57 , num. 22, p. 14133 – 14140.

DOI : 10.1103/PhysRevB.57.14133

Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics

A. Palma; A. Pasquarello; G. Ciccotti; R. Car 

Journal of Chemical Physics

1998

Vol. 108 , num. 23, p. 9933 – 9936.

DOI : 10.1063/1.476432

Interface structure between silicon and its oxide by first-principles molecular dynamics

A. Pasquarello; M. S. Hybertsen; R. Car 

Nature

1998

Vol. 396 , num. 6706, p. 58 – 60.

DOI : 10.1038/23908

Conference Papers

Interpretation of the vibrational spectra of vitreous silica

A. Pasquarello 

Proceedings of the VII Italian-Swiss Workshop Advances in Computational Materials Science – II = Atti del VII Workshop Italiano-Svizzero: Progresso della scienza dei materiali computazionale – II

1998

7th Italian-Swiss Workshop “Advances in Computational Materials Science – II”, Santa Margherita di Pula, 1997-09-19 – 1997-09-23.

p. 13 – 18

Book Chapters

Core-level shifts in Si(001)-SiO2 systems: The value of first-principle investigations

A. Pasquarello; M. S. Hybertsen; G. M. Rignanese; R. Car 

Fundamental Aspects of Ultrathin Dielectrics on Si-Based Devices; 1998. p. 89 – 102.

DOI : 10.1007/978-94-011-5008-8_7

Investigation of the structural and acidic properties of bulk offretite using first principles molecular dynamics

J. Weber; L. Campana; A. Selloni; A. Pasquarello; I. Papai et al. 

Thermodynamic Modeling and Materials Data Engineering; Springer, 1998. p. 129 – 134.

ISBN : 3540644458

DOI : 10.1007/978-3-642-72207-3_13

1997

Journal Articles

Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials

A. DalCorso; A. Pasquarello; A. Baldereschi 

Physical Review B

1997

Vol. 56 , num. 18, p. 11369 – 11372.

DOI : 10.1103/PhysRevB.56.R11369

Dynamical charge tensors and infrared spectrum of amorphous SiO2

A. Pasquarello; R. Car 

Physical Review Letters

1997

Vol. 79 , num. 9, p. 1766 – 1769.

DOI : 10.1103/PhysRevLett.79.1766

Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2

M. Boero; A. Pasquarello; J. Sarnthein; R. Car 

Physical Review Letters

1997

Vol. 78 , num. 5, p. 887 – 890.

DOI : 10.1103/PhysRevLett.78.887

Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2

J. Sarnthein; A. Pasquarello; R. Car 

Science

1997

Vol. 275 , num. 5308, p. 1925 – 1927.

DOI : 10.1126/science.275.5308.1925

Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure

G. M. Rignanese; A. Pasquarello; J. C. Charlier; X. Gonze; R. Car 

Physical Review Letters

1997

Vol. 79 , num. 25, p. 5174 – 5177.

DOI : 10.1103/PhysRevLett.79.5174

1996

Journal Articles

Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids

A. DalCorso; A. Pasquarello; A. Baldereschi; R. Car 

Physical Review B

1996

Vol. 53 , num. 3, p. 1180 – 1185.

DOI : 10.1103/PhysRevB.53.1180

Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms

A. Pasquarello; M. S. Hybertsen; R. Car 

Applied Surface Science

1996

Vol. 104 , p. 317 – 322.

DOI : 10.1016/S0169-4332(96)00164-X

Structurally relaxed models of the Si(001)-SiO2 interface

A. Pasquarello; M. S. Hybertsen; R. Car 

Applied Physics Letters

1996

Vol. 68 , num. 5, p. 625 – 627.

DOI : 10.1063/1.116489

Theory of Si 2p core-level shifts at the Si(001)-SiO2 interface

A. Pasquarello; M. S. Hybertsen; R. Car 

Physical Review B

1996

Vol. 53 , num. 16, p. 10942 – 10950.

DOI : 10.1103/PhysRevB.53.10942

First-principles study of Si 2p core-level shifts at water and hydrogen covered Si(001)2×1 surfaces

A. Pasquarello; M. S. Hybertsen; R. Car 

Journal of Vacuum Science & Technology B

1996

Vol. 14 , num. 4, p. 2809 – 2811.

DOI : 10.1116/1.588837

Si 2p core-level shifts in small molecules: A first principles study

A. Pasquarello; M. S. Hybertsen; R. Car 

Physica Scripta

1996

Vol. T66 , p. 118 – 120.

DOI : 10.1088/0031-8949/1996/T66/018

Interpretation of photoelectron spectra in Cu-n(-) clusters including thermal and final-state effects: The case of Cu-7(-)

C. Massobrio; A. Pasquarello; R. Car 

Physical Review B

1996

Vol. 54 , num. 12, p. 8913 – 8918.

DOI : 10.1103/PhysRevB.54.8913

First-principles studies of Cu clusters

C. Massobrio; A. Pasquarello; R. Car 

Surface Review and Letters

1996

Vol. 3 , num. 1, p. 287 – 291.

DOI : 10.1142/S0218625X9600053X

Spherosiloxane H8Si8O12 clusters on Si(001): First-principles calculation of Si 2p core-level shifts

A. Pasquarello; M. S. Hybertsen; R. Car 

Physical Review B – Condensed Matter and Materials Physics

1996

Vol. 54 , num. 4, p. R2339.

DOI : 10.1103/PhysRevB.54.R2339

1995

Journal Articles

Si 2p Core-Level Shifts at the Si(001) Sio2 Interface – a First-Principles Study

A. Pasquarello; M. S. Hybertsen; R. Car 

Physical Review Letters

1995

Vol. 74 , num. 6, p. 1024 – 1027.

DOI : 10.1103/PhysRevLett.74.1024

Structural and Electronic-Properties of Liquid and Amorphous Sio2 – an Ab-Initio Molecular-Dynamics Study

J. Sarnthein; A. Pasquarello; R. Car 

Physical Review Letters

1995

Vol. 74 , num. 23, p. 4682 – 4685.

DOI : 10.1103/PhysRevLett.74.4682

Model of Vitreous Sio2 Generated by an Ab-Initio Molecular-Dynamics Quench from the Melt

J. Sarnthein; A. Pasquarello; R. Car 

Physical Review B

1995

Vol. 52 , num. 17, p. 12690 – 12695.

DOI : 10.1103/PhysRevB.52.12690

Structural and Electronic-Properties of Small Copper Clusters – a First Principles Study

C. Massobrio; A. Pasquarello; R. Car 

Chemical Physics Letters

1995

Vol. 238 , num. 4-6, p. 215 – 221.

DOI : 10.1016/0009-2614(95)00394-J

First Principles Study of Photoelectron-Spectra of Cu-N(-) Clusters

C. Massobrio; A. Pasquarello; R. Car 

Physical Review Letters

1995

Vol. 75 , num. 11, p. 2104 – 2107.

DOI : 10.1103/PhysRevLett.75.2104

Conference Papers

First-principles study of microscopic models of the Si(001)-SiO2 interface.

A. Pasquarello; M. S. Hybertsen; R. Car 

Proceedings of the 22nd International Conference on the Physics of Semiconductors

1995

22nd International Conference on the Physics of Semiconductors.

p. 612 – 615

Magnetic field perturbation of a shallow acceptor and its bound exciton confined in GaAs/AlGaAs quantum wells.

P. O. Holtz; Q. X. A. Zhao; C. Ferreira; B. Monemar; A. Pasquarello et al. 

Proceedings of the 22nd International Conference on the Physics of Semiconductors

1995

22nd International Conference on the Physics of Semiconductors, Vancouver, Canada, August 15-19, 1994.

p. 2251 – 2254

Acceptor energy levels in GaAs/AlGaAs quantum wells in the presence of an external magnetic field.

Q. X. Zhao; P. O. Holtz; A. Pasquarello; B. Monemar; M. Willander 

Proceedings

1995

22nd International Conference on the Physics of Semiconductors.

1994

Journal Articles

Magnetic-Properties of the S-Like Bound Hole States in Gaas/Alxga1-Xas Quantum-Wells

Q. X. Zhao; P. O. Holtz; A. Pasquarello; B. Monemar; A. C. Ferreira et al. 

Physical Review B

1994

Vol. 49 , num. 15, p. 10794 – 10797.

DOI : 10.1103/PhysRevB.49.10794

1st Principles Molecular-Dynamics Calculation of the Structure and Acidity of a Bulk Zeolite

L. Campana; A. Selloni; J. Weber; A. Pasquarello; I. Papai et al. 

Chemical Physics Letters

1994

Vol. 226 , num. 3-4, p. 245 – 250.

DOI : 10.1016/0009-2614(94)00731-4

Theoretical Calculations of Shallow Acceptor States in Gaas Alxga1-Xas Quantum-Wells in the Presence of an External Magnetic-Field

Q. X. Zhao; P. O. Holtz; A. Pasquarello; B. Monemar; M. Willander 

Physical Review B

1994

Vol. 50 , num. 4, p. 2393 – 2398.

DOI : 10.1103/PhysRevB.50.2393

Diffusion Mechanism of Cu Adatoms on a Cu(001) Surface

C. Lee; G. T. Barkema; M. Breeman; A. Pasquarello; R. Car 

Surface Science

1994

Vol. 306 , num. 3, p. L575 – L578.

DOI : 10.1016/0039-6028(94)90069-8

Infrared-Absorption Frequencies and Oscillator-Strengths of Accepters Confined in Gaas/Algaas Quantum-Wells

Q. X. Zhao; B. Monemar; P. O. Holtz; M. Willander; A. Pasquarello 

Applied Physics Letters

1994

Vol. 65 , num. 26, p. 3365 – 3367.

DOI : 10.1063/1.112393

Infrared-Absorption Spectra of Accepters Confined in Gaas/Alxga1-Xas Quantum-Wells in the Presence of an External Magnetic-Field

Q. X. Zhao; A. Pasquarello; P. O. Holtz; B. Monemar; M. Willander 

Physical Review B

1994

Vol. 50 , num. 15, p. 10953 – 10957.

DOI : 10.1103/PhysRevB.50.10953

Magnetooptical Studies of Acceptors Confined in Gaas/Alxga1-Xas Quantum-Wells

P. O. Holtz; Q. X. Zhao; A. C. Ferreira; B. Monemar; A. Pasquarello et al. 

Physical Review B

1994

Vol. 50 , num. 7, p. 4901 – 4904.

DOI : 10.1103/PhysRevB.50.4901

Magnetism of Carbon Clusters

R. C. Haddon; A. Pasquarello 

Physical Review B

1994

Vol. 50 , num. 22, p. 16459 – 16463.

DOI : 10.1103/PhysRevB.50.16459

Book Chapters

Magnetooptical Studies of Acceptors Confined in GaAs/AlGaAs Quantum-Wells

P. O. Holtz; Q. X. Zhao; B. Monemar; A. Pasquarello; M. Sundaram et al. 

Physics and Applications of Defects in Advanced Semiconductors; 1994. p. 73 – 78.

DOI : 10.1557/PROC-325-73

1993

Journal Articles

Ab initio molecular dynamics: application to liquid copper

K. Laasonen; A. Pasquarello 

Computational Materials Science

1993

Vol. 1 , num. 4, p. 419 – 427.

DOI : 10.1016/0927-0256(93)90040-T

Ring Currents in Topologically Complex-Molecules – Application to C60, C70, and Their Hexa-Anions

A. Pasquarello; M. Schluter; R. C. Haddon 

Physical Review A

1993

Vol. 47 , num. 3, p. 1783 – 1789.

DOI : 10.1103/PhysRevA.47.1783

Application of Variational Techniques to Time-Dependent Perturbation-Theory

A. Pasquarello; A. Quattropani 

Physical Review B

1993

Vol. 48 , num. 8, p. 5090 – 5094.

DOI : 10.1103/PhysRevB.48.5090

Car-Parrinello Molecular-Dynamics with Vanderbilt Ultrasoft Pseudopotentials

K. Laasonen; A. Pasquarello; R. Car; C. Lee; D. Vanderblit 

Physical Review B

1993

Vol. 47 , num. 16, p. 10142 – 10153.

DOI : 10.1103/PhysRevB.47.10142

Conference Papers

First-Principles Molecular Dynamics

G. Galli; A. Pasquarello 

Computer Simulation in Chemical Physics

1993

NATO Advanced Study Institute, Alghero, Sardinia, September 1992.

p. 261 – 313

DOI : 10.1007/978-94-011-1679-4_8

1992

Journal Articles

Ring Currents in Icosahedral C60

A. Pasquarello; M. Schluter; R. C. Haddon 

Science

1992

Vol. 257 , num. 5077, p. 1660 – 1661.

DOI : 10.1126/science.257.5077.1660

Effective-State Approach to 2nd-Order Perturbation-Theory

A. Pasquarello; L. C. Andreani; N. Binggeli; A. Quattropani 

Europhysics Letters

1992

Vol. 17 , num. 5, p. 387 – 392.

DOI : 10.1209/0295-5075/17/5/002

Hole subbands in quantum wells: Comparison between theory and hot-electron-acceptor-luminescence experiments

U. Ekenberg; L. C. Andreani; A. Pasquarello 

Physical Review B

1992

Vol. 46 , num. 4, p. 2625 – 2627.

DOI : 10.1103/PhysRevB.46.2625

Abinitio Molecular-Dynamics for D-Electron Systems – Liquid Copper at 1500-K

A. Pasquarello; K. Laasonen; R. Car; C. Y. Lee; D. Vanderbilt 

Physical Review Letters

1992

Vol. 69 , num. 13, p. 1982 – 1985.

DOI : 10.1103/PhysRevLett.69.1982

Conference Papers

Resonance width of the light-hole exciton in GaAs-Ga_{1-x}Al_xAs quantum wells

A. Pasquarello; L. Andreani 

Optics of Excitons in Confined Systems

1992

International meeting on the optics of excitons in confined systems, Giardini Naxos, Italy, 1991-09-24 – 1991-09-27.

p. 69 – 72

1991

Journal Articles

Polarization Dependence of Multiphoton Transitions

A. Pasquarello; A. Quattropani 

Physical Review B

1991

Vol. 43 , num. 5, p. 3837 – 3846.

DOI : 10.1103/PhysRevB.43.3837

Complex Pattern of Impurity States in Shallow Semiconductor Quantum-Wells

A. Pasquarello; G. Bastard 

Europhysics Letters

1991

Vol. 15 , num. 4, p. 447 – 451.

DOI : 10.1209/0295-5075/15/4/014

Shallow Impurities in Gaas-Ga1-Xalxas Quantum-Wells

S. Fraizzoli; A. Pasquarello 

Physica Scripta

1991

Vol. T39 , p. 182 – 187.

DOI : 10.1088/0031-8949/1991/T39/028

High Exciton Binding-Energies in Gaas/Gaaias Quantum-Wells

L. C. Andreani; A. Pasquarello 

Superlattices and Microstructures

1991

Vol. 9 , num. 1, p. 1 – 4.

DOI : 10.1016/0749-6036(91)90081-2

Polarization Dependence of 2-Photon Transitions in Quantum-Wells

A. Pasquarello; A. Quattropani 

Nuovo Cimento Della Societa Italiana Di Fisica D-Condensed Matter Atomic Molecular and Chemical Physics Fluids Plasmas Biophysics

1991

Vol. 13 , num. 3, p. 337 – 342.

DOI : 10.1007/BF02456961

Infrared Transitions between Shallow Acceptor States in Gaas-Ga1-Xalxas Quantum-Wells

S. Fraizzoli; A. Pasquarello 

Physical Review B

1991

Vol. 44 , num. 3, p. 1118 – 1127.

DOI : 10.1103/PhysRevB.44.1118

Variational Calculation of Fano Linewidth – Application to Excitons in Quantum-Wells

A. Pasquarello; L. C. Andreani 

Physical Review B

1991

Vol. 44 , num. 7, p. 3162 – 3167.

DOI : 10.1103/PhysRevB.44.3162

Excitonic Effects on the 2-Photon Transition Rate in Quantum-Wells

A. Pasquarello; A. Quattropani 

Superlattices and Microstructures

1991

Vol. 9 , num. 2, p. 157 – 160.

DOI : 10.1016/0749-6036(91)90273-T

Theses

Multiphoton transitions in solids

A. Pasquarello / Director(s) : A. Quattropani 

Lausanne: EPFL

1991

p. 139.

DOI : 10.5075/epfl-thesis-924

1990

Journal Articles

Two-photon transitions to excitons in quantum wells

A. Pasquarello; A. Quattropani 

Physical Review B

1990

Vol. 42 , num. 14, p. 9073.

DOI : 10.1103/PhysRevB.42.9073

Effect of Biaxial Strain on Acceptor-Level Energies in Inyga1-Yas/Alxga1-Xas (on Gaas) Quantum-Wells – Comment

L. C. Andreani; S. Fraizzoli; A. Pasquarello 

Physical Review B

1990

Vol. 42 , num. 12, p. 7641 – 7642.

DOI : 10.1103/PhysRevB.42.7641

Binding energies of ground and excited states of shallow acceptors in GaAs/Ga1-xAlxAs quantum wells

S. Fraizzoli; A. Pasquarello 

Physical Review B

1990

Vol. 42 , num. 8, p. 5349 – 5352.

DOI : 10.1103/PhysRevB.42.5349

Accurate Theory of Excitons in Gaas-Ga1-Xalxas Quantum-Wells

L. C. Andreani; A. Pasquarello 

Physical Review B

1990

Vol. 42 , num. 14, p. 8928 – 8938.

DOI : 10.1103/PhysRevB.42.8928

Effect of Continuum States on 2-Photon Absorption in Quantum-Wells

A. Pasquarello; A. Quattropani 

Physical Review B

1990

Vol. 41 , num. 18, p. 12728 – 12734.

DOI : 10.1103/PhysRevB.41.12728

2-Photon Transitions with Time-Delayed Radiation Pulses

A. Pasquarello; A. Quattropani 

Applied Laser Spectroscopy

1990

Vol. 241 , p. 109 – 115.

Interpretation of 3-Photon Spectra in Alkali-Halides

A. Pasquarello; L. C. Andreani 

Physical Review B

1990

Vol. 41 , num. 17, p. 12230 – 12235.

DOI : 10.1103/PhysRevB.41.12230

Conference Papers

Infrared Transitions between Shallow Acceptor States in GaAs/Ga_{1-x}Al_{x}As Quantum-Wells

S. Fraizzoli; A. Pasquarello 

20th International Conference on the Physics of Semiconductors, Vols 1-3

1990

p. 1389 – 1392

2-Photon Transitions to Excitons in Quantum-Wells

A. Pasquarello; A. Quattropani 

20th International Conference on the Physics of Semiconductors, Vols 1-3

1990

p. 1509 – 1512

1989

Journal Articles

Binding-Energies of Excited Shallow Acceptor States in GaAs/Ga_{1-x}Al_xAs Quantum Wells

A. Pasquarello; L. C. Andreani; R. Buczko 

Physical Review B

1989

Vol. 40 , num. 8, p. 5602 – 5618.

DOI : 10.1103/PhysRevB.40.5602

Binding energies of p-type acceptor states in GaAs-Ga1-xAlxAs quantum wells

A. Pasquarello; L. C. Andreani; R. Buczko 

Helvetica Physica Acta

1989

Vol. 62 , p. 872.

One-Dimensional Random Potentials Allowing for Extended States

A. Crisanti; C. Flesia; A. Pasquarello; A. Vulpiani 

Journal of Physics: Condensed Matter

1989

Vol. 1 , num. 47, p. 9509 – 9512.

DOI : 10.1088/0953-8984/1/47/019

Theory of Excitons in GaAs-Ga_{1-x}Al_xAs Quantum Wells Including Valence Band Mixing

L. C. Andreani; A. Pasquarello 

Superlattices and Microstructures

1989

Vol. 5 , num. 1, p. 59 – 63.

DOI : 10.1016/0749-6036(89)90068-2

Conference Papers

Electronic structure and optical properties of superlattices

L. Andreani; A. Pasquarello 

Lecture notes of the School “Highlights on Spectroscopies of Semiconductors and Insulators

1989

Highlights on Spectroscopies of Semiconductors and Insulators, Castro Marino Lecce, August 31, September 12th, 1987.

Book Chapters

Symmetry properties and selection rules of excitons in quantum wells

L. C. Andreani; F. Bassani; A. Pasquarello 

Symmetry in nature; Scuola Normale Superiore , Pisa, 1989.

1988

Journal Articles

Gauge-Invariant 2-Photon Transitions in Quantum Wells

A. Pasquarello; A. Quattropani 

Physical Review B

1988

Vol. 38 , num. 9, p. 6206 – 6210.

DOI : 10.1103/PhysRevB.38.6206

Effect of Subband Coupling on Exciton Binding-Energies and Oscillator-Strengths in GaAs-Ga_{1-x}Al_xAs Quantum Wells

L. C. Andreani; A. Pasquarello 

Europhysics Letters

1988

Vol. 6 , num. 3, p. 259 – 264.

DOI : 10.1209/0295-5075/6/3/012

1987

Journal Articles

Hole subbands in strained GaAs-Ga1-xAlxAs quantum wells: Exact solution of the effective-mass equation

L. C. Andreani; A. Pasquarello; F. Bassani 

Physical Review B

1987

Vol. 36 , num. 11, p. 5887 – 5894.

DOI : 10.1103/PhysRevB.36.5887

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