The Theoretical Investigation on Electronic Behavior and Mechanical Properties of Ferromagnet Silver-Based Telluride: Ag3 FeTe

Abstract

The magnetic nature, mechanical properties and electronic behavior of the ternary silver-based telluride system (Ag3FeTe4) which hassulvanite type simple cubic (SC) crystal structure which has 215 space number and conforms P43m space group, have been inspectedby spin-polarized Generalized Gradient Approach (GGA) under Density Functional Theory (DFT). First of all, to investigatesuitable 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 Ag3FeTe4compound, the energetically most favored magnetic phase is ferromagnetic. After that, well-optimized structural parameters andatomic positions have been obtained in ferromagnetic phase. The electronic band structure of this ferromagnetic system indicatinghalf-metallic 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 forall different types of magnetic phases. Also, the elastic constants provide the Born Huang criteria, the material is mechanically stable.