List of works - Xavier Gonze

A brief introduction to the ABINIT software package

scholarly article by Xavier Gonze published 1 January 2005 in Zeitschrift fur Kristallographie. Crystalline materials

ABINIT: First-principles approach to material and nanosystem properties

article by Xavier Gonze et al published December 2009 in Computer Physics Communications

ABINIT: Overview and focus on selected capabilities

scientific article published on 01 March 2020

Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

scientific article published on 4 August 2017

Ab Initio Lattice Dynamics and Thermodynamical Properties

Ab initio study of incommensurately modulated crystals

Atypical Exciton-Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy

scientific article

Band structure tunability in MoS2under interlayer compression: A DFT andGWstudy

scholarly article in Physical Review B, vol. 87 no. 24, June 2013

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

scholarly article in Physical Review B, vol. 87 no. 7, February 2013

Casting light on the darkening of colors in historical paintings

scientific article

ChemEnv: a fast and robust coordination environment identification tool

scientific article published on 21 July 2020

Computed electronic and optical properties of SnO2 under compressive stress

Computer simulations of cluster impacts: effects of the atomic masses of the projectile and target ⬇️

scientific article published on April 16, 2013

Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Convergence of quasiparticle band structures of Si and Ge nanowires in theGWapproximation and the validity of scissor shifts

scholarly article in Physical Review B, vol. 83 no. 4, January 2011

Describing static correlation in bond dissociation by Kohn-Sham density functional theory

scientific article

Dynamical atomic charges: The case of AB O 3 compounds

scientific article

Effects of plasmon pole models on the G0W0 electronic structure of various oxides

Electronic properties of zircon and hafnon from many-body perturbation theory

scholarly article in Physical Review B, vol. 79 no. 19, May 2009

Energetics of negatively curved graphitic carbon

scientific article published in Nature

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: 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

Exciton-plasmon States in nanoscale materials: breakdown of the Tamm-Dancoff approximation.

scientific article published in August 2009

First-principle studies of the lattice dynamics of crystals, and related properties

First-principle study of materials involved in incommensurate transitions

First-principles and experimental characterization of the electronic and optical properties of CaS and CaO

First-principles computation of material properties: the ABINIT software project

scientific article (publication date: November 2002)

First-principles determination of the dynamical properties ofPb2MgTeO6

scholarly article in Physical Review B, vol. 71 no. 5, February 2005

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 structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4 ⬇️

scholarly article in Physical Review B, vol. 94 no. 22, December 2016

First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) α-quartz surface

First-principles molecular-dynamics study of the (0001)α−quartzsurface

article

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 high-temperature phases ofK2SeO4

scholarly article in Physical Review B, vol. 74 no. 19, November 2006

First-principles study of paraelectric and ferroelectricCsH2PO4including dispersion forces: Stability and related vibrational, dielectric, and elastic properties

scholarly article in Physical Review B, vol. 95 no. 2, January 2017

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 study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se

article published in 2005

First-principles study of the stacking effect on the electronic properties of graphite(s)

article by J.-C. Charlier et al published 1994 in Carbon

First-principles study of vibrational and dielectric properties ofC3N4polymorphs

scholarly article in Physical Review B, vol. 66 no. 20, November 2002

G0W0band gap of ZnO: Effects of plasmon-pole models

scholarly article in Physical Review B, vol. 84 no. 24, December 2011

High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

High-pressure isosymmetrical phase transition in calaverite

High-throughput density-functional perturbation theory phonons for inorganic materials.

scientific article

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Identification and design principles of low hole effective mass p-type transparent conducting oxides

scientific article published on January 2013

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

scientific article published on 15 October 2018

Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries.

scientific article

Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity

scientific article published on 01 June 2020

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

scientific article published in Physical Review Letters

Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides

scholarly article in Physical Review B, vol. 95 no. 20, May 2017

Recent developments in the ABINIT software package

Reproducibility in density functional theory calculations of solids

scientific article

Specification of an extensible and portable file format for electronic structure and crystallographic data

Statistical Analysis of Coordination Environments in Oxides

Structural, electronic, and dynamical properties of calaveriteAuTe2under pressure

scholarly article in Physical Review B, vol. 69 no. 14, April 2004

Structural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principles

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

article by Michiel J van Setten et al published May 2018 in Computer Physics Communications

Theoretical Modeling of the Nucleation and Growth of Aluminium Films Thermally Evaporated onto Poly(ethylene terephthalate) Substrate

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

Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations

scientific article published in August 1996

Variations on the “exact factorization” theme

article by Xavier Gonze et al published October 2018 in European Physical Journal B

When Density Functional Approximations Meet Iron Oxides

scientific article

List of works by Xavier Gonze

A brief introduction to the ABINIT software package

ABINIT: First-principles approach to material and nanosystem properties

ABINIT: Overview and focus on selected capabilities

Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

Ab Initio Lattice Dynamics and Thermodynamical Properties

Ab initio study of incommensurately modulated crystals

Atypical Exciton-Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy

Band structure tunability in MoS2under interlayer compression: A DFT andGWstudy

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

Casting light on the darkening of colors in historical paintings

ChemEnv: a fast and robust coordination environment identification tool

Computed electronic and optical properties of SnO2 under compressive stress

Computer simulations of cluster impacts: effects of the atomic masses of the projectile and target ⬇️

Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Convergence of quasiparticle band structures of Si and Ge nanowires in theGWapproximation and the validity of scissor shifts

Describing static correlation in bond dissociation by Kohn-Sham density functional theory

Dynamical atomic charges: The case of AB O 3 compounds

Effects of plasmon pole models on the G0W0 electronic structure of various oxides

Electronic properties of zircon and hafnon from many-body perturbation theory

Energetics of negatively curved graphitic carbon

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

Exciton-plasmon States in nanoscale materials: breakdown of the Tamm-Dancoff approximation.

First-principle studies of the lattice dynamics of crystals, and related properties

First-principle study of materials involved in incommensurate transitions

First-principles and experimental characterization of the electronic and optical properties of CaS and CaO

First-principles computation of material properties: the ABINIT software project

First-principles determination of the dynamical properties ofPb2MgTeO6

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

First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4 ⬇️

First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) α-quartz surface

First-principles molecular-dynamics study of the (0001)α−quartzsurface

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

First-principles study of high-temperature phases ofK2SeO4

First-principles study of paraelectric and ferroelectricCsH2PO4including dispersion forces: Stability and related vibrational, dielectric, and elastic properties

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

First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se

First-principles study of the stacking effect on the electronic properties of graphite(s)

First-principles study of vibrational and dielectric properties ofC3N4polymorphs

G0W0band gap of ZnO: Effects of plasmon-pole models

High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

High-pressure isosymmetrical phase transition in calaverite

High-throughput density-functional perturbation theory phonons for inorganic materials.

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Identification and design principles of low hole effective mass p-type transparent conducting oxides

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries.

Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity

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

Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides

Recent developments in the ABINIT software package

Reproducibility in density functional theory calculations of solids

Specification of an extensible and portable file format for electronic structure and crystallographic data

Statistical Analysis of Coordination Environments in Oxides

Structural, electronic, and dynamical properties of calaveriteAuTe2under pressure

Structural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principles

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

Theoretical Modeling of the Nucleation and Growth of Aluminium Films Thermally Evaporated onto Poly(ethylene terephthalate) Substrate

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

Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations

Variations on the “exact factorization” theme

When Density Functional Approximations Meet Iron Oxides