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

Abstract

Full-Heusler Fe 3 M (M=Al, Ga, Si and Ge) alloys whose crystal structure is DO 3 -type disordered structure which conforms to Fm 3 m space group, have been investigated by using Local Spin Density Approximation ( LSDA) and Generalized Gradient Spin Approximation ( GGSA) i n the Density Functional Theory (DFT) as implemented in VASP ( Vienna Ab initio Simulation Package) software . After t he examination of ground states of our materials in DO 3 -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. T he calculated elastic constants and estimated mechanical properties depended on these constants indicate that these alloys are stable mechanically and have anisotropic behavior .