Presenter: Brahim Bahloul
Title: The structural and electronic properties of anti-fluorite Li2X (X = S and Te) compounds
Affiliation: Ecole Normale Supérieure de Bou-Saada, Algeria
Abstract
The structural and electronic properties of anti-fluorite Li2X (X=S and Te) compounds were investigated using the density functional theory. The exchange-correlation potential is treated by the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) and the local density approximation (LDA) of Teter–Pade (TP).
Our calculated lattice parameters at equilibrium volume are in good agreement with available experimental data and other theoretical calculations.
The electronic band structures and density of states were obtained. The anti-fluorite Li2S and Li2Te present an indirect band gap of 3.388 eV and 2.493 eV at equilibrium. The top of the valence bands reflects the p electronic character for both structures.