The Theoretical Investigation on Electronic Behavior and Mechanical Properties of Ferromagnet Silver-Based Telluride: Ag3FeTe4

Abstract

The magnetic nature, mechanical properties and electronic behavior of the ternary silver-based telluride system (Ag3FeTe4) which has sulvanite type simple cubic (SC) crystal structure which has 215 space number and conforms P4 3m space group, have been inspected by spin-polarized Generalized Gradient Approach (GGA) under Density Functional Theory (DFT). First of all, to investigate suitable magnetic order for this system, it has been considered various antiferromagnetic phases which are A-type (A-AFM), G-type (G-AFM) and C-type (C-AFM) and ferromagnetic (FM) phase. As a result of calculations, it has been understood that, for Ag3FeTe4 compound, the energetically most favored magnetic phase is ferromagnetic. After that, well-optimized structural parameters and atomic positions has been obtained in ferromagnetic phase. The electronic band structure of this ferromagnetic system indicating half-metalic behavior due to the observed a small direct band gap (Eg = 0.297 eV) in spin-down states, has been investigated. Also, this compound has thermodynamic stability and structural synthesizability due to its calculated negative formation enthalpy values for all different type magnetic phases. Also, the elastic constants provide the Born Huang criteria, the material is mechanically stable.