Résumé:
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