The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study

Abstract

Full-Heusler Fe3M (M=Al, Ga, Si and Ge) alloys whose crystal structure is DO3-type disordered structure which conforms to Fm (3) over barm space group, have been investigated by using Local Spin Density Approximation (LSDA) and Generalized Gradient Spin Approximation (GGSA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. After the examination of ground states of our materials in DO3-type structure, their full structural, mechanical properties and electronic band structures have been investigated and made comparison between LSDA and GGSA. The calculated electronic band structures and total electronic density of states (DOS) within both of two approximation show that these alloys have metallic behavior. The calculated elastic constants and estimated mechanical properties depended on these constants indicate that these alloys are stable mechanically and have anisotropic behavior.