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

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

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. 

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

S. Falletta; A. Pasquarello 

Dynamics of the charge transfer to solvent process in aqueous iodide

J. Lan; M. Chergui; A. Pasquarello 

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

A. Tal; T. Bischoff; A. Pasquarello 

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

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

2023 Roadmap on molecular modelling of electrochemical energy materials

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

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

J. Yang; S. Falletta; A. Pasquarello 

Polaron hopping through piecewise-linear functionals

S. Falletta; A. Pasquarello 

Many-body screening effects in liquid water

I. Reshetnyak; A. Lorin; A. Pasquarello 

Self-Interaction and Polarons in Density Functional Theory

Hubbard U through polaronic defect states

S. Falletta; A. Pasquarello 

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

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

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

S. Lyu; J. Wiktor; A. Pasquarello 

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

S. Falletta; A. Pasquarello 

Many-Body Self-Interaction and Polarons

S. Falletta; A. Pasquarello 

Temperature Dependent Properties of the Aqueous Electron

J. Lan; V. V. Rybkin; A. Pasquarello 

Atomic-Level Description of Thermal Fluctuations in Inorganic LeadHalide Perovskites

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

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

J. Yang; S. Falletta; A. Pasquarello 

Electronic Structure of Water from Koopmans-Compliant Functionals

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

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

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

A. Tal; W. Chen; A. Pasquarello 

High-performance NiOOH/FeOOH electrode for OER catalysis

P. Gono; A. Pasquarello 

Nonempirical hybrid functionals for advanced electronic-structure calculations

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

Z. Guo; F. Ambrosio; A. Pasquarello 

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. 

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

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

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

S. Lyu; A. Pasquarello 

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

E. Berger; J. Wiktor; A. Pasquarello 

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

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

Finite-size corrections of defect energy levels involving ionic polarization

S. Falletta; J. Wiktor; A. Pasquarello 

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. 

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

P. Gono; A. Pasquarello 

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. 

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

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

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

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. 

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

M. Pizzochero; F. Ambrosio; A. Pasquarello 

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

P. Gono; F. Ambrosio; A. Pasquarello 

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

A. Bouzid; A. Pasquarello 

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

A. Bouzid; P. Gono; A. Pasquarello 

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Electron and Hole Polarons at the BiVO4-Water Interface

J. Wiktor; A. Pasquarello 

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

Z. Guo; F. Ambrosio; A. Pasquarello 

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 

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

Reactivity and energy level of a localized hole in liquid water

F. Ambrosio; A. Pasquarello 

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

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

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

J. Wiktor; F. Ambrosio; A. Pasquarello 

Absolute Energy Levels of Liquid Water

F. Ambrosio; Z. Guo; A. Pasquarello 

Alignment of Redox Levels at Semiconductor-Water Interfaces

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

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

Z. Guo; F. Ambrosio; A. Pasquarello 

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

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

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

W. Chen; A. Pasquarello 

Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

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

Role of Polarons in Water Splitting: The Case of BiVO4

J. Wiktor; F. Ambrosio; A. Pasquarello 

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

F. Ambrosio; J. Wiktor; A. Pasquarello 

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

F. Ambrosio; J. Wiktor; A. Pasquarello 

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. 

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

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

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

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

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

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

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

A. Bouzid; A. Pasquarello 

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

J. Wiktor; F. Ambrosio; A. Pasquarello 

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

D. Colleoni; G. Pourtois; A. Pasquarello 

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

R. Meli; G. Miceli; A. Pasquarello 

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

J. Wiktor; U. Rothlisberger; A. Pasquarello 

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

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

Partial Molar Volumes of Aqua Ions from First Principles

J. Wiktor; F. Bruneval; A. Pasquarello 

Accuracy of GW for calculating defect energy levels in solids

W. Chen; A. Pasquarello 

Electronic Levels of Excess Electrons in Liquid Water

F. Ambrosio; G. Miceli; A. Pasquarello 

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

A. Bouzid; A. Pasquarello 

Migration of Mg and other interstitial metal dopants in GaN

G. Miceli; A. Pasquarello 

Electronic and structural characterization of barrier-type amorphous aluminium oxide

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

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

A. Bouzid; A. Pasquarello 

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

G. Miceli; A. Pasquarello 

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

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

Oxygen defects in amorphous Al2O3: A hybrid functional study

Z. Guo; F. Ambrosio; A. Pasquarello 

Ab initio Electronic Structure of Liquid Water

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

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

G. Miceli; J. Hutter; A. Pasquarello 

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

F. Ambrosio; G. Miceli; A. Pasquarello 

Absolute deformation potentials of two-dimensional materials

J. Wiktor; A. Pasquarello 

Oxygen defects in GaAs: A hybrid functional study

D. Colleoni; A. Pasquarello 

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 

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

D. Colleoni; G. Miceli; A. Pasquarello 

Interfacial Ga-As suboxide: Structural and electronic properties

D. Colleoni; A. Pasquarello 

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

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

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

W. Chen; A. Pasquarello 

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

D. Colleoni; G. Miceli; A. Pasquarello 

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

G. Miceli; A. Pasquarello 

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

W. Chen; A. Pasquarello 

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

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

J. F. Binder; A. Pasquarello 

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

G. Miceli; A. Pasquarello 

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

G. Sclauzero; A. Pasquarello 

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

D. Colleoni; A. Pasquarello 

Infrared spectra of jennite and tobermorite from first-principles

A. Vidmer; G. Sclauzero; A. Pasquarello 

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

W. Chen; A. Pasquarello 

Origin of Fermi-level pinning at GaAs surfaces and interfaces

D. Colleoni; G. Miceli; A. Pasquarello 

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

K. Steiner; W. Chen; A. Pasquarello 

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

G. Miceli; A. Pasquarello 

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

D. Colleoni; A. Pasquarello 

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

H-P. Komsa; A. Pasquarello 

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

W. Chen; A. Pasquarello 

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

D. Colleoni; A. Pasquarello 

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

G. Sclauzero; A. Pasquarello 

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

G. Miceli; A. Pasquarello 

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

G. Miceli; A. Pasquarello 

Finite-size supercell correction schemes for charged defect calculations

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

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

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

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

H-P. Komsa; A. Pasquarello 

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

W. Chen; A. Pasquarello 

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

G. Sclauzero; A. Pasquarello 

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

G. Sclauzero; A. Pasquarello 

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

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

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

L. Giacomazzi; A. Pasquarello 

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

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

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

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

Intrinsic defects in GaAs and In GaAs through hybrid functional calculations

H-P. Komsa; A. Pasquarello 

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

Defect levels through hybrid density functionals: Insights and applications

A. Alkauskas; P. Broqvist; A. Pasquarello 

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

A. Alkauskas; A. Pasquarello 

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

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

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

H-P. Komsa; A. Pasquarello 

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 

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

L. Giacomazzi; C. Massobrio; A. Pasquarello 

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 

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

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

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

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

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

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

Charge trapping in substoichiometric germanium oxide

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

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

H-P. Komsa; A. Pasquarello 

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

G. Sclauzero; A. Pasquarello 

Advanced Calculations for Defects in Materials

Electron trapping in substoichiometric germanium oxide

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

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

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

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

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

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

H-P. Komsa; A. Pasquarello 

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

P. Dahinden; P. Broqvist; A. Pasquarello 

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

O. V. Yazyev; A. Pasquarello 

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 

Formation of substoichiometric GeOx at the Ge-HfO2 interface

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

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

O. Yazyev; A. Pasquarello 

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

P. Broqvist; A. Alkauskas; A. Pasquarello 

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

A. Alkauskas; P. Broqvist; A. Pasquarello 

Defect levels of the Ge dangling bond defect

P. Broqvist; A. Alkauskas; A. Pasquarello 

Energy levels of candidate defects at SiC/SiO$_2$ interfaces

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

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 

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

L. Giacomazzi; P. Umari; A. Pasquarello 

Magnetoresistive junctions based on epitaxial graphene and hexagonal boron nitride

O. V. Yazyev; A. Pasquarello 

Li-related defects in ZnO : hybrid functional calculations

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

First principles study of substoichiometric germanium oxides

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

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 

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

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

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

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

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 

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. 

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 

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. 

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

J. R. Ruppen 

Effect of metal elements in catalytic growth of carbon nanotubes

O. V. Yazyev; A. Pasquarello 

Carbon diffusion in CVD growth of carbon nanotubes on metal nanoparticles

O. V. Yazyev; A. Pasquarello 

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

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

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

A. Alkauskas; P. Broqvist; A. Pasquarello 

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

P. Broqvist; A. Alkauskas; A. Pasquarello 

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

F. Devynck; A. Pasquarello 

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

P. Broqvist; A. Alkauskas; A. Pasquarello 

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

F. Giustino; A. Pasquarello 

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

P. Broqvist; A. Alkauskas; A. Pasquarello 

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

A. Alkauskas; P. Broqvist; A. Pasquarello 

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

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

Short and intermediate range order in amorphous GeSe2

C. Massobrio; A. Pasquarello 

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

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

O. V. Yazyev; A. Pasquarello 

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

L. Giacomazzi; C. Massobrio; A. Pasquarello 

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

F. Devynck; A. Pasquarello 

Structural properties of amorphous GeSe2

C. Massobrio; A. Pasquarello 

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

A. Alkauskas; A. Pasquarello 

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

J. Godet; P. Broqvist; A. Pasquarello 

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

A. Alkauskas; A. Pasquarello 

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

N. Capron; P. Broqvist; A. Pasquarello 

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

C. Massobrio; A. Pasquarello 

Hyper-Raman spectrum of vitreous silica from first principles

P. Umari; A. Pasquarello 

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

J. Godet; F. Giustino; A. Pasquarello 

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 

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

P. Broqvist; A. Pasquarello 

Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles

L. Giacomazzi; A. Pasquarello 

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

F. Devynck; Z. Sljivancanin; A. Pasquarello 

Amorphous hafnium silicates: structural, electronic and dielectric properties

P. Broqvist; A. Pasquarello 

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

P. Broqvist; A. Pasquarello 

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

J. Godet; A. Pasquarello 

Proton diffusion in amorphous SiO2 and hafnium silicate by Ab Initio molecular dynamics

J. Godet; A. Pasquarello 

Structural and electronic properties of oxygen vacancies in monoclinic HfO2

P. Broqvist; A. Pasquarello 

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

A. Alkauskas; A. Pasquarello 

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

F. Devynck; F. Giustino; A. Pasquarello 

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

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

O. V. Yazyev; A. Pasquarello 

Proton diffusion mechanism in amorphous SiO2

J. Godet; A. Pasquarello 

Vibrational spectra of vitreous germania from first-principles

L. Giacomazzi; P. Umari; A. Pasquarello 

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

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

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 

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

F. Giustino; A. Pasquarello 

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

F. Giustino; A. Pasquarello 

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

P. Broqvist; A. Pasquarello 

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

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

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

F. Devynck; F. Giustino; A. Pasquarello 

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

A. Stirling; A. Pasquarello 

Density functional theory with finite electric field

P. Umari; A. Pasquarello 

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

F. Giustino; A. Pasquarello 

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

F. Giustino; A. Bongiorno; A. Pasquarello 

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

F. Giustino; A. Bongiorno; A. Pasquarello 

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

F. Giustino; A. Pasquarello 

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

F. Giustino; A. Bongiorno; A. Pasquarello 

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

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

Infrared properties of ultrathin oxides on Si(100)

F. Giustino; A. Pasquarello 

Atomically controlled interfaces for future nanoelectronics

A. Pasquarello; A. M. Stoneham 

Modelling of dielectric constants of amorphous Zr silicates

G. M. Rignanese; A. Pasquarello 

Theory of atomic-scale dielectric permittivity at insulator interfaces

F. Giustino; A. Pasquarello 

An electronegativity-induced spin repulsion effect

A. Stirling; A. Pasquarello 

Ab initio molecular dynamics of liquid hydrogen chloride

V. Dubois; A. Pasquarello 

Infrared and Raman spectra of disordered materials from first principles

P. Umari; A. Pasquarello 

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

P. Umari; A. Pasquarello 

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 

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

L. Giacomazzi; P. Umari; A. Pasquarello 

Atomic-scale modelling of kinetic processes occurring during silicon oxidation

A. Bongiorno; A. Pasquarello 

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

A. Bongiorno; A. Pasquarello 

Supported nanoclusters: Preadsorbates tuning catalytic activity

Z. Sljivancanin; A. Pasquarello 

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

A. Bongiorno; A. Pasquarello 

Ab initio study of charged states of H in amorphous SiO2

J. Godet; A. Pasquarello 

Infrared properties of the Si-SiO2 interface from first principles

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

A. Bongiorno; A. Pasquarello 

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 

Finite electric field in density functional calculations with periodic boundary conditions

P. Umari; A. Pasquarello 

Nitrogen adsorption on a supported iron nanocluster

Z. Sljivancanin; A. Pasquarello 

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

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

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

P. Umari; X. Gonze; A. Pasquarello 

Modeling phase separation in nonstoichiometric silica

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

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 

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

F. Giustino; P. Umari; A. Pasquarello 

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 

Electronic structure at realistic Si(100)-SiO2 interfaces

F. Giustino; A. Bongiorno; A. Pasquarello 

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

T. Oda; A. Pasquarello 

Multiscale modeling of oxygen diffusion through the oxide during silicon oxidation

A. Bongiorno; A. Pasquarello 

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

A. Bongiorno; A. Pasquarello 

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

V. Dubois; P. Umari; A. Pasquarello 

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

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

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

A. Bongiorno; A. Pasquarello 

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

A. Pasquarello 

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

P. Umari; A. Pasquarello 

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

T. Oda; A. Pasquarello 

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

A. Pasquarello; R. Resta 

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

P. Umari; A. Pasquarello 

Transition structure at the Si(100)-SiO2 interface

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

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

A. Bongiorno; A. Pasquarello 

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

F. Giustino; P. Umari; A. Pasquarello 

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

P. Umari; X. Gonze; A. Pasquarello 

Supported Fe nanoclusters: Evolution of magnetic properties with cluster size

Z. Sljivancanin; A. Pasquarello 

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

C. Massobrio; A. Pasquarello 

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

C. Massobrio; M. Celino; A. Pasquarello 

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 

Car-Parrinello molecular dynamics in a finite homogeneous electric field

P. Umari; A. Pasquarello 

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

A. Bongiorno; A. Pasquarello 

Simulation of atomistic processes during silicon oxidation

Raman spectra of disordered oxides from first principles

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

P. Umari; A. Pasquarello 

Dielectric constants of Zr silicates: A first-principles study

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

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

A. Stirling; A. Pasquarello 

sp(2)/sp(3) hybridization ratio in amorphous carbon from C 1s core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation

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

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

F. Giustino; A. Bongiorno; A. Pasquarello 

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

A. Bongiorno; A. Pasquarello 

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

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

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 

Ab initio molecular dynamics in a finite homogeneous electric field

P. Umari; A. Pasquarello 

First-principles electronic structure study of Ti-PTCDA contacts

A. Palma; A. Pasquarello; R. Car 

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 

Oxygen diffusion through the disordered oxide network during silicon oxidation

A. Bongiorno; A. Pasquarello 

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

A. Pasquarello; R. Resta 

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. 

Short- and intermediate-range structure of liquid GeSe2

C. Massobrio; A. Pasquarello; R. Car 

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

R. Haerle; A. Pasquarello; A. Baldereschi 

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

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

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 

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

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

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

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

Oxygen species in SiO2: a first-principles investigation

A. Bongiorno; A. Pasquarello 

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

G. M. Rignanese; A. Pasquarello 

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

C. Massobrio; A. Pasquarello 

First-principles simulation of vitreous systems

A. Pasquarello 

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

G. Rignanese; A. Pasquarello 

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

A. Bongiorno; A. Pasquarello 

Atomic dynamics during silicon oxidation

Vibrational amplitudes in vitreous silica

A. Pasquarello 

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 

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

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

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

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

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 

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

C. Massobrio; A. Pasquarello; R. Car 

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 

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

A. Bongiorno; A. Pasquarello 

Formation energy of threefold coordinated oxygen in SiO2 systems

A. Pasquarello 

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 

Model interface between silicon and disordered SiO2

A. Pasquarello; M. S. Hybertsen 

Network transformation processes during oxidation of silicon

A. Pasquarello 

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

C. Massobrio; A. Pasquarello; R. Car 

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

D. L. Price; A. Pasquarello 

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

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

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

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

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 

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

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

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

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

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

A. Pasquarello; J. Sarnthein; R. Car 

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. 

Disordered SiO2 systems : a first-principles investigation

A. Pasquarello 

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

T. Oda; A. Pasquarello; R. Car 

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

A. Pasquarello; R. Car 

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

C. Massobrio; A. Pasquarello; R. Car 

Interpretation of the vibrational spectra of vitreous silica

A. Pasquarello 

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

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

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 

Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials

A. DalCorso; A. Pasquarello; A. Baldereschi 

Dynamical charge tensors and infrared spectrum of amorphous SiO2

A. Pasquarello; R. Car 

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

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

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

J. Sarnthein; A. Pasquarello; R. Car 

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

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

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 

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

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

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

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

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

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

First-principles studies of Cu clusters

C. Massobrio; A. Pasquarello; R. Car 

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

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

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

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

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 

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

C. Massobrio; A. Pasquarello; R. Car 

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

C. Massobrio; A. Pasquarello; R. Car 

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

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

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

J. Sarnthein; A. Pasquarello; R. Car 

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

J. Sarnthein; A. Pasquarello; R. Car 

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. 

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 

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

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

Magnetism of Carbon Clusters

R. C. Haddon; A. Pasquarello 

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. 

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. 

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 

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. 

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

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

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 

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