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

作者：Sharma Sheetal; Verma A S^*; Bhandari R; Kumari Santa; Jindal V K

来源：Materials Science in Semiconductor Processing, 2014, 26: 187-198.

DOI：10.1016/j.mssp.2014.04.036

• Ab-initio calculations
• Electronic properties
• Elastic constants
• Thermodynamic properties
• Chalcopyrites

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-IAPW) 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 (C-11, C-12, C-13, C-33, C-44, C-66). 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 (0-900 K) and pressures (0-8 GPa) and the silent results are interpreted. Hardness of the materials is calculated for the first time at different temperatures and pressures.

• 出版日期2014-10