List of works - Alfredo Pasquarello

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

scientific article published on 12 November 2009

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

scientific article published in February 2010

Ab initio molecular dynamics in a finite homogeneous electric field

scientific article published on 20 September 2002

Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: occurrence of O4 molecular units

scientific article published on 21 October 2002

Ab initio molecular dynamics of liquid hydrogen chloride

scientific article published on 01 March 2005

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

Absolute Energy Levels of Liquid Water

scientific article published on 01 June 2018

Ab initio Electronic Structure of Liquid Water

scientific article published on 24 October 2016

Accurate theory of excitons in GaAs-Ga1-xAlxAs quantum wells

scientific article published on 01 November 1990

Alignment of hydrogen-related defect levels at the interface

scientific article published in December 2007

An electronegativity-induced spin repulsion effect

scientific article published on 01 September 2005

Application of variational techniques to time-dependent perturbation theory

scientific article published on 01 August 1993

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

scientific article published on 30 March 2018

Atomistic models of the Si(100)–SiO2interface: structural, electronic and dielectric properties

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

scientific article published on 3 September 2008

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

scientific article published in Physical Review Letters

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

scientific article published on 31 March 2008

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

scientific article published on 12 September 2011

Binding energies of excited shallow acceptor states in GaAs/Ga1-xAlxAs quantum wells

scientific article published on 01 September 1989

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

scientific article published on 01 September 1990

Charge state of the O2 molecule during silicon oxidation through hybrid functional calculations

scientific article published on 17 October 2008

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2interface through hybrid functionals

scientific article published on 29 December 2011

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

scientific article published in October 2008

Comment on "Effect of biaxial strain on acceptor-level energies in InyGa1-yAs/AlxGa1-xAs (on GaAs) quantum wells"

scientific article published on 01 October 1990

Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors".

scientific article published in January 2018

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

scientific article published on 12 May 2005

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

scientific article published on 13 January 2003

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

scientific article published on 25 July 2008

Defect levels of carbon-related defects at the SiC/SiO2interface from hybrid functionals

scientific article published on 16 May 2011

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

scientific article published on 18 August 2008

Defect levels through hybrid density functionals: Insights and applications

scientific article published on 24 March 2011

Dielectric Constants of Zr Silicates: A First-Principles Study

scientific article published in Physical Review Letters

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

scientific article published on 24 December 2003

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

scientific article published on 12 October 2016

Effect of continuum states on two-photon absorption in quantum wells

scientific article published on 01 June 1990

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

scientific article published in December 2007

Effect of metal elements in catalytic growth of carbon nanotubes

scientific article published on 16 April 2008

Electron and Hole Polarons at the BiVO4-Water Interface

scientific article published on 06 May 2019

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

scientific article published on 13 November 2017

Electronic Levels of Excess Electrons in Liquid Water.

scientific article published on 13 April 2017

Electronic Structure at Realistic Si(100)-SiO2Interfaces

Electronic Structure of Water from Koopmans-Compliant Functionals

scientific article published on 17 June 2021

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

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

Erratum: First-principles investigation of high-κdielectrics: Comparison between the silicates and oxides of hafnium and zirconium [Phys. Rev. B69, 184301 (2004)]

scholarly article by G.-M. Rignanese et al published 17 September 2004 in Physical Review B

Erratum: First-principles study of structural, electronic, dynamical, and dielectric properties of zircon [Phys. Rev. B63, 104305 (2001)]

scholarly article published in Physical Review B

Erratum: Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels [Phys. Rev. B80, 085114 (2009)]

scientific article published on 11 January 2010

Erratum: Titanium oxides and silicates as high-? dielectrics: A first-principles investigation by G.-M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo Pasquarello

scholarly article by G.-M. Rignanese et al published 2005 in International Journal of Quantum Chemistry

Finite-size supercell correction for charged defects at surfaces and interfaces.

scientific article published on 28 February 2013

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

scientific article published on 15 March 2009

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

scientific article

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

scientific article

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

scholarly article by G.-M. Rignanese et al published 25 May 2004 in Physical Review B

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

scientific article published on March 19, 2010

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

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

scholarly article in Physical Review B, vol. 64 no. 13, August 2001

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

scholarly article in Physical Review B, vol. 63 no. 10, February 2001

First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to theSi(100):H2Osurface

scholarly article in Physical Review B, vol. 78 no. 7, August 2008

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

scientific article published on 22 September 2005

Gauge-invariant two-photon transitions in quantum wells

scientific article published on 01 September 1988

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

scientific article published in January 1996

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

scientific article published on 01 July 1992

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

scientific article published on 24 August 2009

Infrared Spectra at Surfaces and Interfaces from First Principles: Evolution of the Spectra across theSi(100)−SiO2Interface

scientific article published in Physical Review Letters

Infrared properties of ultrathin oxides on Si(100)

Infrared transitions between shallow acceptor states in GaAs-Ga1-xAlxAs quantum wells

scientific article published on 01 July 1991

Infrared-absorption spectra of acceptors confined in GaAs/AlxGa1-xAs quantum wells in the presence of an external magnetic field

scientific article published on 01 October 1994

Interpretation of photoelectron spectra in Cun - clusters including thermal and final-state effects: The case of Cu7 -

scientific article published in September 1996

Interpretation of three-photon spectra in alkali halides

scientific article published on 01 June 1990

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

scientific article published on 01 January 2015

Li-related defects in ZnO: Hybrid functional calculations

scientific article published in December 2009

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

scientific article published on 28 July 2016

Magnetic properties of the S-like bound hole states in GaAs/AlxGa1-xAs quantum wells

scientific article published on 01 April 1994

Magnetism of carbon clusters

scientific article published on 01 December 1994

Magneto-optical studies of acceptors confined in GaAs/AlxGa1-xAs quantum wells

scientific article published on 01 August 1994

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

scientific article published on 12 August 2005

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

scientific article published in June 2006

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

Modeling phase separation in nonstoichiometric silica.

scientific article published on 20 September 2004

Modelling of dielectric constants of amorphous Zr silicates

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

Nitrogen Incorporation atSi(001)−SiO2Interfaces: Relation between N1sCore-Level Shifts and Microscopic Structure

scientific article published in Physical Review Letters

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

scientific article

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

scientific article published on 21 January 2020

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

scientific article published on 24 January 2020

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

Origin of Fermi-level pinning at GaAs surfaces and interfaces

scientific article published on 05 November 2014

Origin of fine structure in si photoelectron spectra at silicon surfaces and interfaces.

scientific article published on 19 April 2006

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

scientific article published on 19 December 2018

Oxygen Evolution at the BiVO<sub>4</sub>–Water Interface: Mechanism of the Water Dehydrogenation Reaction

scientific article published in 2022

Oxygen diffusion through the disordered oxide network during silicon oxidation

scientific article published on 08 March 2002

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

scientific article published on 01 March 2020

Partial Molar Volumes of Aqua Ions from First Principles.

scientific article published on 6 July 2017

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

scientific article published on 19 June 2019

Polarization dependence of multiphoton transitions

scientific article published on 01 February 1991

Predictive Determination of Band Gaps of Inorganic Halide Perovskites.

scientific article

Pressure-induced structural changes in liquid SiO2 from Ab initio simulations.

scientific article published on 25 November 2002

Proton diffusion mechanism in amorphous SiO2

scientific article published on 13 October 2006

Proton-Induced Fixed Positive Charge at theSi(100)−SiO2Interface

scientific article published in Physical Review Letters

Publisher's Note: “First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack” [J. Appl. Phys. 105, 061603 (2009)]

scientific article published on 15 June 2009

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

2009 scientific article

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

scientific article published on 16 August 2004

Reactivity and energy level of a localized hole in liquid water

scientific article published on 01 December 2018

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics.

scientific article published on 2 March 2017

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

scientific article published in December 2015

Ring currents in icosahedral c60

scientific article published on 01 September 1992

Ring currents in topologically complex molecules: Application to C60, C70, and their hexa-anions

scientific article published on 01 March 1993

Si 2p core-level shifts at the Si(001)-SiO2 interface: A first-principles study.

scientific article published in February 1995

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of β-CuVO

scientific article published on 17 September 2018

Structural and electronic properties of an abrupt4H−SiC(0001)∕SiO2interface model: Classical molecular dynamics simulations and density functional calculations

scholarly article in Physical Review B, vol. 76 no. 7, August 2007

Structural properties of amorphous GeSe2.

scientific article

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

scientific article published on 26 July 2016

Supported fe nanoclusters: evolution of magnetic properties with cluster size

scientific article published on 17 June 2003

Temperature Dependent Properties of the Aqueous Electron**

scientific article published on 8 August 2022

Theoretical calculations of shallow acceptor states in GaAs/AlxGa1-xAs quantum wells in the presence of an external magnetic field

scientific article published on 01 July 1994

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

scientific article published in April 1996

Theory of atomic-scale dielectric permittivity at insulator interfaces

scholarly article in Physical Review B, vol. 71 no. 14, April 2005

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

scholarly article by G.-M. Rignanese et al published 2005 in International Journal of Quantum Chemistry

Transition structure at the Si(100)-SiO2 interface

scientific article published on 06 May 2003

Two-photon transitions to excitons in quantum wells

scientific article published on 01 November 1990

Variational calculation of Fano linewidth: Application to excitons in quantum wells

scientific article published on 01 August 1991

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

scientific article published on 27 June 2011

Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles.

scientific article published in October 2007

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

scientific article published on 2 March 2018

List of works by Alfredo Pasquarello

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

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

Ab initio molecular dynamics in a finite homogeneous electric field

Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: occurrence of O4 molecular units

Ab initio molecular dynamics of liquid hydrogen chloride

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

Absolute Energy Levels of Liquid Water

Ab initio Electronic Structure of Liquid Water

Accurate theory of excitons in GaAs-Ga1-xAlxAs quantum wells

Alignment of hydrogen-related defect levels at the interface

An electronegativity-induced spin repulsion effect

Application of variational techniques to time-dependent perturbation theory

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

Atomistic models of the Si(100)–SiO2interface: structural, electronic and dielectric properties

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

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

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

Binding energies of excited shallow acceptor states in GaAs/Ga1-xAlxAs quantum wells

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

Charge state of the O2 molecule during silicon oxidation through hybrid functional calculations

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2interface through hybrid functionals

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

Comment on "Effect of biaxial strain on acceptor-level energies in InyGa1-yAs/AlxGa1-xAs (on GaAs) quantum wells"

Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors".

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

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

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

Defect levels of carbon-related defects at the SiC/SiO2interface from hybrid functionals

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

Defect levels through hybrid density functionals: Insights and applications

Dielectric Constants of Zr Silicates: A First-Principles Study

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

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

Effect of continuum states on two-photon absorption in quantum wells

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

Effect of metal elements in catalytic growth of carbon nanotubes

Electron and Hole Polarons at the BiVO4-Water Interface

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

Electronic Levels of Excess Electrons in Liquid Water.

Electronic Structure at Realistic Si(100)-SiO2Interfaces

Electronic Structure of Water from Koopmans-Compliant Functionals

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

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

Erratum: First-principles investigation of high-κdielectrics: Comparison between the silicates and oxides of hafnium and zirconium [Phys. Rev. B69, 184301 (2004)]

Erratum: First-principles study of structural, electronic, dynamical, and dielectric properties of zircon [Phys. Rev. B63, 104305 (2001)]

Erratum: Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels [Phys. Rev. B80, 085114 (2009)]

Erratum: Titanium oxides and silicates as high-? dielectrics: A first-principles investigation by G.-M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo Pasquarello

Finite-size supercell correction for charged defects at surfaces and interfaces.

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

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

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

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

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

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

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

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

First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to theSi(100):H2Osurface

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

Gauge-invariant two-photon transitions in quantum wells

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

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

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

Infrared Spectra at Surfaces and Interfaces from First Principles: Evolution of the Spectra across theSi(100)−SiO2Interface

Infrared properties of ultrathin oxides on Si(100)

Infrared transitions between shallow acceptor states in GaAs-Ga1-xAlxAs quantum wells

Infrared-absorption spectra of acceptors confined in GaAs/AlxGa1-xAs quantum wells in the presence of an external magnetic field

Interpretation of photoelectron spectra in Cun - clusters including thermal and final-state effects: The case of Cu7 -

Interpretation of three-photon spectra in alkali halides

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

Li-related defects in ZnO: Hybrid functional calculations

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

Magnetic properties of the S-like bound hole states in GaAs/AlxGa1-xAs quantum wells

Magnetism of carbon clusters

Magneto-optical studies of acceptors confined in GaAs/AlxGa1-xAs quantum wells

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

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

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

Modeling phase separation in nonstoichiometric silica.