First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4)

Abstract

In this resear, we have investigated electronic and magnetic behavior and also some mechanical properties of ternary zinc-based chalcogenides Zn3VCh4 (Ch = S and Te) conform to space group with 215 space number, which have simple cubic (SC) crystal structure, by spin-polarized Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). To make extensive study within ab initio methods, after the optimization process to get optimal structural parameters in most suitable magnetic phase, the electronic band structures with the total density of electronic states and second order elastic constants to predict some thermal and elastic features have been calculated. The calculated negative formation enthalpy values indicate that, our materials are thermodynamically stable and structurally synthesizable. The observed minority (down) band gaps in the calculated electronic band structures, Eg = 2.62 eV for Zn3VS4 and Eg = 1.75 eV for Zn3VTe4, show that our crystal systems have half-metallic character. Also, the calculated elastic constants prove that our compounds are mechanically stable due to satisfy the Born-Huang criteria. Moreover, the anisotropic elastic properties have been visualized in two-dimensional (2D) and three-dimensional (3D) surfaces for Young’s modulus, linear compressibility, shear modulus and Poisson’s ratio as well as with the calculation of the anisotropic factors.