Ab Initio Study of Fe_2MnZ (Al, Si, Ge) Heusler Alloy Using GGA Approximation

摘要

Density functional theory based on FP-LAPW method used to investigate the electronic structure of Fe_2MnZ, shows that the total spin magnetic moment shows a trend consistent with the Slater-Pauling curve. The Fe and Mn magnetic moment depend on choice of Z element although the magnetic moment of Z element is negative and less than 0.1 μ_B. Spin polarization calculations evidence 100% spin polarization for Fe_2MnSi. Fe_2MnAl and Fe_2MnGe show metallic behavior with 93%, 98% spin polarization.