Ab-initio Calculations; Mechanical and Electronic Properties of New $M_4A_{s3}C_o$ (M: Al, Ga) Compounds

Abstract

In this study, electronic, magnetic and mechanical properties of Al4As3Co and Ga4As3Co compounds have been investigated in detail. All the calculations have been done by using Vienna Ab initio Simulation Package by using Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). $M_4A_{s3}C_o$ (M: Al, Ga) compounds have simple cubic structure and they have F-43m space group with 216 space number. In order to find most suitable magnetic order, ferromagnetic and three type of antiferromagnetic orders have been employed. Although all the ground state energies for both of our materials are close to each other, it is understood that, energetically most stable magnetic order is ferromagnetic order. After optimization procedure, electronic band structures with density of states have been plotted. Plots prove that, Al4As3Co compound has semiconductor nature with very little direct band gap 0.044 eV while Ga4As3Co compound has zero indirect band gap. Finally, elastic constants have been calculated and important mechanical properties have been estimated. As result of these estimation, it could be said that our materials are mechanically stable.