The Electronic Behavior and Mechanical Characteristics of CuGa5S8

Abstract

In this theoretical study, it is presented that the electronic behavior and mechanical characteristics of CuGa5S8 compound having face centered cubic structure with space group F4 ?3m and space number 216. All calculations based on density functional theory (DFT) were performed by Generalized Gradient Approximation (GGA). It is understood from the observed electronic band structure of this system that it has semiconducting behavior close to zero-band gap. Also, the high similarity between spin-up and spin-down states indicates that the magnetic nature of this compound may be paramagnetic. Furthermore, the elastic constants were calculated by the stress-strain method, and then, the mechanical stability of this system was determined. Finally, these constants were used to predict some important mechanical properties of the mentioned system.