170 citations · 269 across the 5 of their papers we have counts for
5 papers
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
Optical spectra of rare-earth nickelates
Jordan Bieder, Alain Mercy, Wen-Yi Ton +1
Based on the electronic band structure obtained from first principles DFT calculations, the opticalspectra of yttrium and neodymium nickelates are computed. We show that the result…
Bi2W2O9: a potentially antiferroelectric Aurivillius phase
Hania Djani, Emma. E. McCabe, W. Zhang +5
Ferroelectric tungsten-based Aurivillius oxides are naturally stable superlattice structures, in which A-site deficient perovskite blocks [WnO3n+1]-2 (n = 1, 2, 3, ...) interleave…
Structurally Triggered Metal-Insulator Transition in Rare-Earth Nickelates
Alain Mercy, Jordan Bieder, Jorge Iniguez +1
Rare-earth nickelates form an intriguing series of correlated perovskite oxides. Apart from LaNiO3, they exhibit on cooling a sharp metal-insulator electronic phase transition, a c…
Thermodynamics of the α-γ transition in Cerium from first principles
Jordan Bieder, Bernard Amadon
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamic…