Electronic, mechanical, thermodynamic and optical properties of CdS under pressure

Saini, pawan Kumar; Ahlawat, D S ; Daoud, S ; Singh, D

Abstract

We report high pressure study of CdS using the full-potential linear augmented plane wave (FP-LAPW) method based on density functional theory approach. In this approach, generalized gradient approximation (GGA) and Engel- Vosko generalized gradient approximation (EV-GGA) have been used for the exchange correlation potential in the calculations. The equilibrium lattice constant, electronic band structure, elastic constants, Debye temperature and melting temperature of binary solid CdS have been calculated under ambient and high pressure. Furthermore, the linear optical properties such as dielectric function, absorption, optical conductivity reflectivity, refractive index and energy loss are computed and analyzed in detail within the energy range up to 14 eV. The obtained results are in good agreement with earlier reported experimental and other theoretical results.

Keyword(s)

Electronic band structure; elastic constant; Debye temperature; optical constants; WIEN2k

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