Etude ab initio des propriétés structurales, électroniques et optiques des Chalcogénures ABQ2 (KAlTe2, NaGaTe2).

Abstract

Using the program (CASTEP) which uses a method of pseudo potential, which is based on density functional theory (DFT), we calculate the properties of the structural, electronic and optical of compounds (KAlTe2 and NaGaTe2) have used the generalized gradient approximation (GGA) and the Local Density Approximation (LDA), to calculate the exchange and correlation potential for calculating structural properties (grid constant), electronic properties (band structure and density of states) and optical properties (dielectric coefficient, refraction index and absorption coefficient ...), and the results obtained agree experimental results available