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cond-mat.mtrl-sci2025★ 28 cited
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…
cond-mat.mtrl-sci2020
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…
cond-mat.mtrl-sci2020
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…