60 citations · 181 across the 6 of their papers we have counts for
5 papers · 1 filter
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
First-principle study of paraelectric and ferroelectric CsHPO including dispersion forces: stability and related vibrational, dielectric and elastic properties
Benoit Van Troeye, Michiel Jan van Setten, Matteo Giantomassi +3
Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsHPO, a ferroelectric mater…
Interatomic force constants including the DFT-D dispersion contribution
Benoit Van Troeye, Marc Torrent, Xavier Gonze
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has be…
Precise effective masses from density functional perturbation theory
Jonathan Laflamme Janssen, Yannick Gillet, Samuel Poncé +3
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema cha…
Hydrogen diffusion in the proton conductor Gd-doped barium cerate
Jessica Hermet, Marc Torrent, François Bottin +2
The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by d…