First principles studies of structural, electronic, optical, elastic and thermal properties of Ag-chalcopyrites (AgInX2: X=S, Se)

Abstract

First principles calculations for the structural, electronic, optical, elastic and thermal properties of the silver indium dichalcogenides (AgInX 2: X=S and Se) have been reported using the full potential linearized augmented plane wave (FP-LAPW) method. In this approach, the recently developed density functional theory of Tran and Blaha is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Results were given for lattice constants, bulk modulus and its pressure derivative, band structures, dielectric constants and refractive indices. We have also computed the full elastic tensors (C11, C 12, C13, C33, C44 and C 66). The thermodynamical properties such as thermal expansion, heat capacity, Debye temperature, entropy, Grüneisen parameter, bulk modulus and hardness were calculated employing the quasi-harmonic Debye model at different temperatures (0-800 K) and pressures (0-8 GPa). Most of the investigated parameters are reported for the first time. © 2014 Elsevier B.V.