Ab Initio Study on Electronic and Elastic Properties of AgCr2S4

Abstract

The structural, magnetic, electronic, and elasticity properties of a novel ternary silver-based chromium sulfo-spinel system (AgCr2S4) were investigated using first principles calculations as implemented in the Vienna Ab Initio Simulation Package with the generalized gradient approximation and meta-generalized gradient approximation. The spin effects on the AgCr2S4 compound have been studied relying on the energy-volume curves obtained for different magnetic phases (antiferromagnetic, ferromagnetic, and paramagnetic). It is indicated that this spinel material has a ferromagnetic nature. The electronic band structure and partial density of state results are presented in detail. The observed band gaps in majority and minority spin channels in the electronic band structure as E-g = 0.75 eV and E-g = 0.57 eV for generalized gradient approximation and as E-g = 1.46 eV and E-g = 1.19 eV for meta-generalized gradient approximation imply that the studied system has a semiconductor character. The polycrystalline elastic moduli are estimated based on the single-crystal elastic constants, and the mechanical stabilities are verified. In the aspect of the examined mechanical properties, the system is also a ductile material. This sulfo-spinel system can be a promising candidate for spintronics applications with a semiconducting electronic behavior as well as its mechanical durability.