X. Gonze

发表

Implementation and testing of Lanczos-based algorithms for Random-Phase Approximation eigenproblems

M. Gruning, A. Marini, X. Gonze, 2011, 1102.3909.

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

A. Marini, X. Gonze, M. Grüning, 2008, Nano letters.

Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems

X. Gonze, F. Bruneval, 2008 .

G 0 W 0 band gap of ZnO: Effects of plasmon-pole models

K. Sankaran, G. Rignanese, X. Gonze, 2011 .

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

G. Rignanese, F. Giustino, X. Gonze, 2008, Physical review letters.

Many-Body Effects on the Zero-Point Renormalization of the Band Structure

S. Poncé, X. Gonze, G. Antonius, 2014 .

Reproducibility in density functional theory calculations of solids

Stefano de Gironcoli, D. Hamann, A. Tkatchenko, 2016, Science.

First-principles study of the electro-optic effect in ferroelectric oxides.

Philippe Ghosez, Xavier Gonze, X. Gonze, 2004, Physical review letters.

Spin–orbit effects in the bismuth atom and dimer: tight-binding and density functional theory comparison

X. Gonze, Micael J. T. Oliveira, 2013 .

Time-dependent density functional theory study of charge transfer in collisions

Xavier Gonze, Guillermo Avendaño-Franco, Bernard Piraux, 2012, Theoretical Chemistry Accounts.

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

G. Rignanese, X. Gonze, R. Shaltaf, 2013, 1311.7669.

Assessment of First‐Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+‐Doped Luminescent Materials

X. Gonze, A. Miglio, Yongchao Jia, 2017, 1708.06225.

Ab initio study of luminescence in Ce-doped Lu2SiO5 : The role of oxygen vacancies on emission color and thermal quenching behavior

X. Gonze, A. Miglio, Yongchao Jia, 2018, Physical Review Materials.

Vibrational and dielectric properties of monolayer transition metal dichalcogenides

N. A. Pike, X. Gonze, M. Verstraete, 2019, Physical Review Materials.

Statistical Analysis of Coordination Environments in Oxides

G. Rignanese, G. Hautier, M. Göbel, 2017 .

ChemEnv: a fast and robust coordination environment identification tool

G. Rignanese, G. Hautier, K. Persson, 2020, Acta crystallographica Section B, Structural science, crystal engineering and materials.

First-principles characterization of Sr[Li$_2$Al$_2$O$_2$N$_2$]:Eu$^{2+}$ phosphor: insights into its narrow emission spectrum

X. Gonze, A. Miglio, Yongchao Jia, 2020 .

Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

Xavier Gonze, X. Gonze, Chang-Rim Lee, 1997 .

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

Xavier Gonze, G. Zerah, F. Jollet, 2008 .

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

Gian-Marco Rignanese, Xavier Gonze, Alfredo Pasquarello, 2001 .

Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem

Xavier Gonze, M. Fuchs, X. Gonze, 2002 .

Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fr\"ohlich polaron

Lucia Reining, Xavier Gonze, Anna Miglio, 2017, 1710.07594.

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Xavier Gonze, Matthieu J. Verstraete, N. A. Pike, 2018, Physical Review Materials.

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

Gian-Marco Rignanese, Xavier Gonze, Anna Miglio, 2013, 1302.6756.

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

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2013, Nature Communications.

Low Hole Effective Mass p-type Transparent Conducting Oxides: Identification and Design Principles

G. Rignanese, G. Hautier, G. Ceder, 2013, 1304.6054.

Generalized gradient approximations to density functional theory: comparison with exact results

C. Umrigar, X. Gonze, C. Filippi, 1996, cond-mat/9607046.

Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead

Matthieu Verstraete, Xavier Gonze, G. Zerah, 2008 .

ABINIT: Overview and focus on selected capabilities.

N. A. Pike, D. Hamann, G. Rignanese, 2020, The Journal of chemical physics.

Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles

G. Rignanese, G. Hautier, X. Gonze, 2020 .

Efficient on-the-fly interpolation technique for Bethe-Salpeter calculations of optical spectra

Yannick Gillet, Xavier Gonze, Matteo Giantomassi, 2016, Comput. Phys. Commun..

Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures

J. Charlier, X. Gonze, B. V. Troeye, 2018, Physical Review Materials.

Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

S. Louie, T. Rangel, J. Neaton, 2020, Physical Review B.

Understanding thermal quenching of photoluminescence from first principles

S. Poncé, X. Gonze, M. Giantomassi, 2015, 1508.06214.

Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap

S. Louie, X. Gonze, G. Antonius, 2020, npj Computational Materials.

Zero-point lattice expansion and band gap renormalization: Gr\"uneisen approach versus free energy minimization

X. Gonze, V. Brousseau-Couture, 'Emile Godbout, 2022, 2207.02751.

Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids.

G. Rignanese, G. Hautier, X. Gonze, 2020, Physical Review Letters.

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

S. Poncé, X. Gonze, P. Smet, 2013 .

Graphite Interplanar Bonding: Electronic Delocalization and van der Waals Interaction

J. Charlier, X. Gonze, J. Michenaud, 1994 .

Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory

X. Gonze, M. Veithen, Philippe Ghosez, 2004, cond-mat/0409067.

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

G. Rignanese, G. Hautier, K. Persson, 2018, Scientific Data.

Dynamical atomic charges: The case of ABO(3) compounds

X. Gonze, Philippe Ghosez, J. Michenaud, 1998, cond-mat/9805013.

Exchange and correlation kernels at the resonance frequency: Implications for excitation energies in density-functional theory

M. Scheffler, X. Gonze, Xavier Gonze, 1999, cond-mat/9905119.

Generalized gradient approximations to density functional theory: comparison with exact results

C. Umrigar, X. Gonze, C. Filippi, 1996, cond-mat/9607046.

Roadmap on electronic structure codes in the exascale era

J. Chelikowsky, D. Bowler, T. Miyazaki, 2022, Modelling and Simulation in Materials Science and Engineering.

Variational polaron equations applied to the anisotropic Fröhlich model

X. Gonze, A. Zhugayevych, V. Vasilchenko, 2022, Physical Review B.

Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?

A. Savin, C. Umrigar, X. Gonze, 1998 .

Smearing scheme for finite-temperature electronic-structure calculations

X. Gonze, M. Verstraete, 2001 .

First-principles computation of the Born effective charges and their band-by-band decomposition

X. Gonze, Philippe Ghosez, 1998, cond-mat/9805012.

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

X. Gonze, M. Giantomassi, C. Draxl, 2017, Scientific Reports.

Berry-phase treatment of the homogeneous electric field perturbation in insulators

X. Gonze, R. W. Nunes, 2001, cond-mat/0101344.

Temperature evolution of the band gap in BiFeO3 traced by resonant Raman scattering

M. Guennou, C. Toulouse, M. Cazayous, 2015, 1510.03754.

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

G. Rignanese, G. Hautier, X. Gonze, 2014, 1412.4429.

Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization

X. Gonze, M. Côté, V. Brousseau-Couture, 2022, Physical Review B.

Erratum: Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands [Phys. Rev. B 104 , 235123 (2021)]

X. Gonze, A. Miglio, M. Giantomassi, 2022, Physical Review B.

ChemEnv: a fast and robust coordination environment identification tool

G. Rignanese, G. Hautier, K. Persson, 2019, Acta crystallographica Section B, Structural science, crystal engineering and materials.

First-principles study of the electro-optic effect in ferroelectric oxides.

X. Gonze, M. Veithen, Philippe Ghosez, 2003, Physical review letters.

Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate

X. Gonze, A. Miglio, Yongchao Jia, 2018, Journal of Luminescence.

First-principles prediction of lattice coherency in van der Waals heterostructures

J. Charlier, X. Gonze, B. V. Troeye, 2019, 1911.06846.

Lattice properties of PbX (X=S, Se, Te): Experimental studies and ab initio calculations including spin-orbit effects

M. Cardona, X. Gonze, R. Lauck, 2008, 0808.3152.

Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach

X. Gonze, A. Shapeev, J. Elliott, 2022, Journal of chemical theory and computation.

High-throughput analysis of Fröhlich-type polaron models

X. Gonze, M. Giantomassi, M. Verstraete, 2022, npj Computational Materials.

Thermal expansion of a YBa2Cu3O7 superconducting ceramic

X. Gonze, V. Bayot, J. Michenaud, 1987 .

Strong Electron-phonon Coupling From Thermal-conductivity Measurements in a Yba2cu3o7-type Superconducting Compound

F. Delannay, X. Gonze, A. Jonas, 1987 .

Electron localization: Band-by-band decomposition and application to oxides

X. Gonze, M. Veithen, Philippe Ghosez, 2002, cond-mat/0206580.

Origin of the Counterintuitive Dynamic Charge in the Transition-Metal Dichalcogenides

N. A. Pike, X. Gonze, B. V. Troeye, 2017, 1701.01637.

Band-by-band decompositions of the Born effective charges

X. Gonze, Philippe Ghosez, 2000, cond-mat/0011219.

AB initio phonon dispersion curves and interatomic force constants of barium titanate

X. Gonze, Philippe Ghosez, J. Michenaud, 1997, cond-mat/9706294.

Coulomb interaction and ferroelectric instability of BaTiO3

X. Gonze, Philippe Ghosez, J. Michenaud, 1996, mtrl-th/9601001.

Mechanism of metal cationization in organic SIMS

X. Gonze, P. Bertrand, A. Delcorte, 2001 .

Density-functional study of methanol adsorption on the Al(100) surface

Yu. M. Pleskachevskii, X. Gonze, F. Detraux, 2003 .

Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy

D. Vanderbilt, Y. Travaly, X. Gonze, 2000 .

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

Matthieu Verstraete, Philippe Ghosez, Masayoshi Mikami, 2002 .

Ab initiodetermination of the ground-state properties ofCa2MgSi2O7åkermanite

Xavier Gonze, Razvan Caracas, X. Gonze, 2003 .

First-principles study of the luminescence of Eu 2 + -doped phosphors

S. Poncé, X. Gonze, A. Miglio, 2017, 1709.00311.

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

Gian-Marco Rignanese, Xavier Gonze, Razvan Caracas, 2005 .

First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties

Gian-Marco Rignanese, Xavier Gonze, Matteo Giantomassi, 2017, 1801.08756.

When Density Functional Approximations Meet Iron Oxides.

Albert K. Dearden, X. Gonze, Yong Yang, 2016, Journal of chemical theory and computation.

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

Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier, 2014 .

Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles

S. Poncé, X. Gonze, M. Giantomassi, 2016 .

Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application

S. Poncé, X. Gonze, M. Stankovski, 2013 .

Theoretical Approach for White-LED Phosphors: from Crystal Structures to Optical Properties

X. Gonze, M. Stankovski, N. Kijima, 2011 .

ABINIT: First-principles approach to material and nanosystem properties

Stefan Goedecker, Thierry Deutsch, Giovanni Onida, 2009, Comput. Phys. Commun..

Recent developments in the ABINIT software package

Fang Liu, Flavio Abreu Araujo, Gian-Marco Rignanese, 2016, Comput. Phys. Commun..

Anomalously large Born effective charges in cubic WO3

X. Gonze, Philippe Ghosez, F. Detraux, 1997 .

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

G. Rignanese, J. Charlier, X. Gonze, 2004 .

The Abinit project: Impact, environment and recent developments

Wei Chen, Jordan Bieder, Eric Bousquet, 2020, Comput. Phys. Commun..

First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm

Xavier Gonze, X. Gonze, 1997 .

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

M. J. van Setten, M. Giantomassi, E. Bousquet, 2017, Comput. Phys. Commun..

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

M. J. van Setten, M. Giantomassi, E. Bousquet, 2017, Comput. Phys. Commun..

Design rule for the emission linewidth of Eu2+-activated phosphors

S. Poncé, X. Gonze, A. Miglio, 2020, 2109.05780.

Beyond the one-dimensional configuration coordinate model of photoluminescence

X. Gonze, A. Miglio, Yongchao Jia, 2019, Physical Review B.

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

X. Gonze, R. Caracas, 2005 .

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

Xavier Gonze, Alfredo Pasquarello, Paolo Umari, 2004 .

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

Xavier Gonze, Alfredo Pasquarello, P. Umari, 2003, Physical review letters.

A brief introduction to the ABINIT software package

Xavier Gonze, X. Gonze, 2005 .

The ABINIT software project

Xavier Gonze, Douglas C. Allan, D. Allan, 2001 .

Relationship of Kohn-Sham eigenvalues to excitation energies

Xavier Gonze, Cyrus J. Umrigar, A. Savin, 1998 .

Single and double cationization of organic molecules in SIMS

X. Gonze, P. Bertrand, B. Garrison, 2002 .

Variations on the “exact factorization” theme

L. Reining, X. Gonze, J. Zhou, 2018, The European Physical Journal B.

Ab initio calculations of bismuth properties, including spin–orbit coupling

X. Gonze, J. Vigneron, J. Michenaud, 1988 .

First-principles study of vibrational and dielectric properties of C3N4 polymorphs

G. Rignanese, J. Charlier, X. Gonze, 2002 .

Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel

X. Gonze, Myrta Gruening, 2007 .

Phonon band structure and interatomic force constants for bismuth: Crucial role of spin-orbit interaction

X. Gonze, A. Romero, L. E. Díaz-Sánchez, 2007 .

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

G. Rignanese, X. Gonze, Vishank Kumar, 2020, The Journal of chemical physics.

Demixing processes in AgPd superlattices

X. Gonze, M. Verstraete, R. Sporken, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

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X. Gonze, M. Verstraete, R. Sporken, 2009 .

Band-gap energy in the random-phase approximation to density-functional theory

X. Gonze, Y. Niquet, 2004 .

Fast diagonalisation of nonlocal pseudopotential Hamiltonians

X. Gonze, J. Vigneron, J. Michenaud, 1989 .

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

X. Gonze, A. Vlad, J. Gohy, 2018, Scientific Reports.

Temperature dependence of the electronic structure of semiconductors and insulators.

S. Poncé, A. Marini, X. Gonze, 2015, The Journal of chemical physics.

Effect of the spin-orbit interaction on the thermodynamic properties of crystals: specific heat of bismuth.

M. Cardona, X. Gonze, A. Romero, 2007, Physical review letters.

Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham-Schluter equation

M. Fuchs, X. Gonze, Y. Niquet, 2003 .

Projector augmented-wave approach to density-functional perturbation theory

Xavier Gonze, Christophe Audouze, F. Jollet, 2006 .

Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems

X. Gonze, Philippe Ghosez, R. Godby, 1997, cond-mat/9706279.

Coupled QCD sum rules for hybrid mesons

J. Weyers, J. Govaerts, X. Gonze, 1987 .

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

J. Charlier, X. Gonze, J. Michenaud, 1994 .

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

K. Burke, M. Fuchs, X. Gonze, 2004, The Journal of chemical physics.

Spectroscopic signatures of nonpolarons: the case of diamond.

X. Gonze, M. Giantomassi, M. Verstraete, 2022, Physical chemistry chemical physics : PCCP.

Interatomic force constants including the DFT-D dispersion contribution

Xavier Gonze, Marc Torrent, X. Gonze, 2016, 1801.08741.

Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure

Xavier Gonze, Gabriel Antonius, X. Gonze, 2015, 1505.07738.

Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation

Yannick Gillet, Andrea Marini, Xavier Gonze, 2014, 1408.2752.

Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo

X. Gonze, A. Marini, X. Gonze, 2013, 1309.0729.

Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework

Xavier Gonze, Yann-Michel Niquet, M. Fuchs, 2003 .

Avoiding asymptotic divergence of the potential from orbital- and energy-dependent exchange-correlation functionals

M. Fuchs, X. Gonze, Y. Niquet, 2005 .

An introduction to first-principles simulations of extended systems

X. Gonze, F. Finocchi, J. Goniakowski, 2003 .

TheAbinitproject: Impact, environment and recent developments

D. Hamann, G. Rignanese, G. Hautier, 2020 .

Structural and electronic properties of Ag-Pd superlattices

J. Swerts, K. Temst, X. Gonze, 2004 .

Electronic Structure of Ag-Pd heterostructures

J. Swerts, K. Temst, X. Gonze, 2004 .

Phonon band structure and electron-phonon interactions in metallic nanowires

Matthieu Verstraete, Xavier Gonze, X. Gonze, 2006 .

Energetics of negatively curved graphitic carbon

Xavier Gonze, Thomas Lenosky, M. Teter, 1992, Nature.

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

Matthias Wuttig, Xavier Gonze, Jean-Yves Raty, 2017, Advanced materials.

SiO2 stishovite under high pressure: Dielectric and dynamical properties and the ferroelastic phase transition

X. Gonze, Chang-Rim Lee, 1997 .

Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations

M. J. van Setten, M. Giantomassi, X. Gonze, 2017, 1709.07349.

Computed electronic and optical properties of SnO2 under compressive stress

G. Rignanese, G. Hautier, X. Gonze, 2014 .

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

M. Terrones, J. Charlier, H. Terrones, 2016, Nano letters.

First-principles characterization of the four phases of barium titanate

X. Gonze, Philippe Ghosez, J. Michenaud, 1999 .

Lattice dynamics and ferroelectric instability of barium titanate

X. Gonze, Philippe Ghosez, J. Michenaud, 1997 .

A microscopic study of barium titanate

X. Gonze, Philippe Ghosez, J. Michenaud, 1995 .

First-principles study of excitonic effects in Raman intensities

Yannick Gillet, Xavier Gonze, Matteo Giantomassi, 2013, 1309.1850.

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

Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier, 2017, 1710.06028.

Sr‐Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22

Xiaoli Huang, T. Cui, X. Gonze, 2021, Advanced materials.

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

G. Rignanese, X. Gonze, G. Antonius, 2012 .

Polarization vortices in germanium telluride nanoplatelets: a theoretical study.

X. Gonze, R. Shaltaf, Philippe Ghosez, 2009, Physical review letters.

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

Jean-Christophe Charlier, Gian-Marco Rignanese, Xavier Gonze, 1997 .

Ab initio determination of the valence electron distribution in the average structure of the incommensurately modulated calaverite AuTe2.

X. Gonze, R. Caracas, 2001, Acta crystallographica. Section B, Structural science.

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

G. Rignanese, X. Gonze, A. Pasquarello, 2005 .

Electronic Properties of Functionalized Diamanes for Field-Emission Displays

X. Gonze, B. Yakobson, A. Kvashnin, 2023, ACS applied materials & interfaces.

Band gap bowing and spectral width of Ga(1−x)InxN alloys for modelling light emitting diodes

X. Gonze, Christian Tantardini, 2021, Physica B: Condensed Matter.

Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor.

X. Gonze, B. Yakobson, A. Kvashnin, 2021, ACS nano.

Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method

Xavier Gonze, X. Gonze, P. Anglade, 2008 .

Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands

X. Gonze, A. Miglio, M. Giantomassi, 2021, Physical Review B.

First-principles explanation of the luminescent lineshape of SrLiAl$_3$N$_4$:Eu$^{2+}$ phosphor for light-emitting diode applications

X. Gonze, A. Miglio, Julien Bouquiaux, 2023, 2306.09162.

Theoretical modeling of the nucleation and growth of aluminium films thermally evaporated onto poly(ethylene terephthalate) substrate

G. Rignanese, Y. Travaly, X. Gonze, 1998 .

First-principles molecular-dynamics study of the (0001) alpha-quartz surface

Jean-Christophe Charlier, Gian-Marco Rignanese, Xavier Gonze, 2000 .

Ab-initio Structure of Graphite Monofluoride (cf)(n)

J. Charlier, X. Gonze, J. Michenaud, 1994 .

First-principles study of lattice instabilities in BaxSr1−xTiO3

X. Gonze, K. Rabe, Philippe Ghosez, 2000, cond-mat/0004464.

A many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point

A. Marini, X. Gonze, S. Ponc'e, 2015, 1503.00567.

Origin of magnetism and quasiparticles properties in Cr-doped TiO2.

G. Rignanese, T. Rangel, X. Gonze, 2013, Physical review letters.

Theoretical approaches to the temperature and zero‐point motion effects on the electronic band structure

Xavier Gonze, Paul Boulanger, Michel Côté, 2011 .

Wannier functions approach to van der Waals interactions in ABINIT

Xavier Gonze, Yann Pouillon, Aldo H. Romero, 2012, Comput. Phys. Commun..

Ab Initio lattice dynamics and thermodynamical properties

X. Gonze, R. Caracas, 2010 .

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

Gian-Marco Rignanese, Xavier Gonze, Alfredo Pasquarello, 2001 .

Lattice dynamics and specific heat of α -GeTe : Theoretical and experimental study

M. Cardona, X. Gonze, R. Shaltaf, 2008, 0810.4604.

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

X. Gonze, P. Bertrand, A. Delcorte, 2013, Physical chemistry chemical physics : PCCP.

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

G. Rignanese, Kyeongjae Cho, X. Gonze, 2004 .

First-principles study of Sn 2 P 2 Se 6 ferroelectrics

X. Gonze, R. Caracas, 2002 .

Dielectric constants of Zr silicates: a first-principles study.

Alfredo Pasquarello, F Detraux, G. Rignanese, 2002, Physical review letters.

Structural, electronic, and dynamical properties of calaverite AuTe2 under pressure

X. Gonze, R. Caracas, 2004 .

First-principles study of titanium dioxide: Rutile and anatase

X. Gonze, O. Kitao, Shinichiro Nakamura, 2000 .

The Pressure-induced Ferroelastic Phase-transition of Sio2 Stishovite

X. Gonze, Chang-Rim Lee, 1995 .

Parallelisation of algorithms for ab initio computation of material properties

G. Rignanese, X. Gonze, J. Michenaud, 1995, mtrl-th/9511003.

Comment on "investigation of the correlation potential from Kohn-Sham perturbation theory".

M. Fuchs, X. Gonze, Y. Niquet, 2003, Physical review letters.

Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level

Xavier Gonze, Christophe Audouze, F. Jollet, 2008 .

On the merging of DF(P)T and Many-Body Perturbation theory: a practical scheme

Samuel Poncé, Xavier Gonze, Andrea Carlo Marini, 2013 .

First-Principles Study of Carbon Nanotube Solid-State Packings

J. Charlier, X. Gonze, J. Michenaud, 1995 .

First-principles study of As, Sb, and Bi electronic properties.

X. Gonze, J. Vigneron, Gonze, 1990, Physical review. B, Condensed matter.

Lithiation properties of sp2 carbon allotropes

G. Rignanese, G. Hautier, J. Charlier, 2018, Physical Review Materials.

Erratum: Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation [Phys. Rev. B 90 , 214304 (2014)]

Samuel Poncé, Yannick Gillet, Xavier Gonze, 2017 .

Strong electron-phonon coupling from thermal measurements in a YBa2Cu3O7 - Type superconducting compound

Alain M. Jonas, Xavier Gonze, Vincent Bayot, 1987 .

MATERIALS 2 , 085408 ( 2018 ) Lithiation properties of sp 2 carbon allotropes

G. Rignanese, G. Hautier, J. Charlier, 2018 .

Implementation of techniques for computing optical properties in 0–3 dimensions, including a real-space cutoff, in ABINIT

X. Gonze, M. Giantomassi, C. Motta, 2010 .

Lattice dynamics and dielectric properties of incipient ferroelectric TiO2 rutile.

Lee, X. Gonze, Philippe Ghosez, 1994, Physical review. B, Condensed matter.

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

G. Rignanese, X. Gonze, A. Pasquarello, 2004 .

Band structure tunability in MoS2 under interlayer compression: A DFT and GW study

G. Rignanese, T. Rangel, X. Gonze, 2013 .

Adiabatic density-functional perturbation theory.

X. Gonze, Gonze, 1995, Physical review. A, Atomic, molecular, and optical physics.

First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2

Matthieu Verstraete, Xavier Gonze, X. Gonze, 2003 .

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

G. Rignanese, T. Rangel, X. Gonze, 2011 .

Density-functional approach to nonlinear-response coefficients of solids.

X. Gonze, J. Vigneron, Gonze, 1989, Physical review. B, Condensed matter.

Orbital magnetism and chemical shielding in the projector augmented-wave formalism

X. Gonze, M. Torrent, J. Zwanziger, 2023, Physical Review B.

First-principles characterization of the electronic and optical properties of hexagonal LiIO3

S. Poncé, X. Gonze, B. V. Troeye, 2014 .

Density-operator theory of orbital magnetic susceptibility in periodic insulators

X. Gonze, X. Gonze, J. Zwanziger, 2011, 1108.1732.

Phonon-limited electron mobility in Si, GaAs and GaP using plane waves and Bloch states

G. Rignanese, G. Hautier, X. Gonze, 2020, 2002.00630.

Pseudopotentials Plane Waves–Projector Augmented Waves: A Primer

X. Gonze, F. Finocchi, 2004 .

Casting light on the darkening of colors in historical paintings.

C. Hogan, M. Cotte, X. Gonze, 2013, Physical review letters.

Analysis of separable potentials.

Scheffler, Stumpf, X. Gonze, 1991, Physical review. B, Condensed matter.

First-principles investigation of CZTS Raman spectra

G. Rignanese, X. Gonze, S. Ramkumar, 2022, Physical Review Materials.

Dielectric tensor, effective charges, and phonons in alpha -quartz by variational density-functional perturbation theory.

Allan, M. Teter, Teter, 1992, Physical review letters.

Anomalous transformations in ice VIII

J. Tse, R. Hemley, D. Klug, 2004 .

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

G. Rignanese, G. Hautier, K. Persson, 2018, Scientific Data.

First-principles study of high-temperature phases of K2SeO4

X. Gonze, R. Caracas, 2006 .

First-principle study of materials involved in incommensurate transitions

Xavier Gonze, Razvan Caracas, X. Gonze, 2005 .

Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density fun

X. Gonze, R. Shaltaf, Philippe Ghosez, 2008, 0805.0491.

A First-Principles Explanation of the Luminescent Line Shape of SrLiAl3N4:Eu2+ Phosphor for Light-Emitting Diode Applications

X. Gonze, A. Miglio, Yongchao Jia, 2023, Chemistry of Materials.

Assessment of First‐Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+‐Doped Luminescent Materials

X. Gonze, A. Miglio, Yongchao Jia, 2017, 1708.06225.

Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO2 alpha -quartz and stishovite.

Lee, X. Gonze, Gonze, 1995, Physical review. B, Condensed matter.

Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series.

C. Umrigar, X. Gonze, Gonze, 1994, Physical review. A, Atomic, molecular, and optical physics.

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

X. Gonze, A. Vlad, J. Gohy, 2018, Scientific Reports.

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

Volker L. Deringer, M. Wuttig, X. Gonze, 2017, Advanced materials.

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

X. Gonze, Gonze, 1996, Physical review. B, Condensed matter.

Validation of the GreenX library time-frequency component for efficient GW and RPA calculations

X. Gonze, M. Giantomassi, Dorothea Golze, 2024, Physical Review B.

Impurity Magnetostriction in Narrow-gap Semiconductors

X. Gonze, J. Michenaud, 1985 .

First-principles study of the electronic properties of graphite.

Charlier, J. Charlier, X. Gonze, 1991, Physical review. B, Condensed matter.

First-principles study of the electronic properties of simple hexagonal graphite.

Charlier, J. Charlier, X. Gonze, 1992, Physical review. B, Condensed matter.

Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fröhlich model

X. Gonze, M. Côté, V. Brousseau-Couture, 2023, Physical Review B.