584 citations · 611 across the 2 of their papers we have counts for
7 papers
Band-by-band decomposition of the Born effective charges
Ph. Ghosez, X. Gonze
The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles following different techniques. We…
The physics of dynamical atomic charges: the case of ABO3 compounds
Ph. Ghosez, J. P. Michenaud, X. Gonze
Based on recent first-principles computations in perovskite compounds, especially BaTiO3, we examine the significance of the Born effective charge concept and contrast it with othe…
Ab initio phonon dispersion curves and interatomic force constants of barium titanate
Ph. Ghosez, X. Gonze, J. -P. Michenaud
The phonon dispersion curves of cubic BaTiO_3 have been computed within a first-principles approach and the results compared to the experimental data. The curves obtained are very…
The long-wavelength behaviour of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
Ph. Ghosez, X. Gonze, R. W. Godby
The polarization-dependence of the exchange-correlation (XC) energy functional of periodic insulators within Kohn-Sham (KS) density-functional theory requires a …
Density Functional Theory of Polar Insulators
X. Gonze, Ph. Ghosez, R. W. Godby
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the…
A scaling hypothesis for corrections to total energy and stress in plane- wave based ab initio calculations
G. -M. Rignanese, Ph. Ghosez, J. -C. Charlier +2
We present a new technique aimed at preventing plane-wave based total energy and stress calculations from the effect of abrupt changes in basis set size. This s cheme relies on the…