Ab initio studies of structural, electronic, optical, elastic and thermal properties of Ag-chalcopyrites (AgAlX2: X=S, Se)

Abstract

The ab-initio calculations for the structural, electronic, optical, elastic and thermal properties of Ag-chalcopyrites (AgAlX2: X=S and Se) have been reported using the full potential linearized augmented plane wave (FP-LAPW) method. In this paper, the recently developed Tran–Blaha modified Becke–Johnson potential is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Results are presented for lattice constants, bulk modulus and its pressure derivative, band structures, dielectric constants and refractive indices. We have also computed the six elastic constants (C11, C12, C13, C33, C44, C66). The thermodynamical properties such as thermal expansion, heat capacity, Debye temperature, entropy, bulk modulus are calculated employing the quasi-harmonic Debye model at different temperatures (0–900K) and pressures (0–8GPa) and the silent results are interpreted. Hardness of the materials is calculated for the first time at different temperatures and pressures.