about
Dynamical atomic charges: The case of AB O 3 compoundsFirst-principles computation of material properties: the ABINIT software projectDescribing static correlation in bond dissociation by Kohn-Sham density functional theory.Atypical Exciton-Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy.Reproducibility in density functional theory calculations of solids.Identification and design principles of low hole effective mass p-type transparent conducting oxides.When Density Functional Approximations Meet Iron Oxides.Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction.Computer simulations of cluster impacts: effects of the atomic masses of the projectile and target.Exciton-plasmon States in nanoscale materials: breakdown of the Tamm-Dancoff approximation.Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations.Casting light on the darkening of colors in historical paintings.Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries.High-throughput density-functional perturbation theory phonons for inorganic materials.First-principles study of the stacking effect on the electronic properties of graphite(s)A brief introduction to the ABINIT software packageABINIT: First-principles approach to material and nanosystem propertiesRecent developments in the ABINIT software packageImplementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressureIncipient Metals: Functional Materials with a Unique Bonding MechanismFirst-principles and experimental characterization of the electronic and optical properties of CaS and CaOEnergetics of negatively curved graphitic carbonSpecification of an extensible and portable file format for electronic structure and crystallographic dataThe PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential tableConvergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspectiveFirst-principles study of paraelectric and ferroelectricCsH2PO4including dispersion forces: Stability and related vibrational, dielectric, and elastic propertiesOrigin of the counterintuitive dynamic charge in the transition metal dichalcogenidesStatistical Analysis of Coordination Environments in OxidesFirst-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material ScreeningHow Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational AnalysisComputed electronic and optical properties of SnO2 under compressive stressStructural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principlesBand structure tunability in MoS2under interlayer compression: A DFT andGWstudyBand widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theoryEffects of plasmon pole models on the G0W0 electronic structure of various oxidesConvergence of quasiparticle band structures of Si and Ge nanowires in theGWapproximation and the validity of scissor shiftsG0W0band gap of ZnO: Effects of plasmon-pole modelsElectronic properties of zircon and hafnon from many-body perturbation theoryErratum: Titanium oxides and silicates as high-? dielectrics: A first-principles investigation by G.-M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo Pasquarello
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description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Xavier Gonze
@ast
Xavier Gonze
@en
Xavier Gonze
@es
Xavier Gonze
@nl
type
label
Xavier Gonze
@ast
Xavier Gonze
@en
Xavier Gonze
@es
Xavier Gonze
@nl
prefLabel
Xavier Gonze
@ast
Xavier Gonze
@en
Xavier Gonze
@es
Xavier Gonze
@nl
P108
P106
P21
P31
P496
0000-0002-8377-6829