2 papers
cond-mat.mtrl-sci2016
Drastic changes of electronic structure and crystal chemistry upon oxidation of SnII2TiO4E2 into SnIV2TiO6: an ab initio study
Samir F. Matar, Mario Maglione, Michel Nakhl +2
From DFT based calculations establishing energy-volume equations of state and electron localization mapping, the electronic structure and crystal chemistry changes from Sn2TiO4 to…
cond-mat.mtrl-sci2016
Electronic and magnetic structures and bonding properties of Ce2CrN3 and U2CrN3 from first principles
Samir F. Matar, Charbel N. Kfoury
The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4,…