First Principles Study of Fe based Full Heusler Alloy

Abstract

The electronic structure of Fe-based quaternary Heusler compounds Fe2CoZ (Z=Ga, Ge) is calculated by first-principles density functional theory.Structural optimization is performed for two possible structures: Hg2CuTi-type and Cu2MnAltype structures of Fe2CoZ.We found that Hg2CuTi-type structure is energetically more favorable than Cu2MnAl-type structure.The calculated equilibrium lattice constant is 5.812 and 5.75 respectively for Ga and Ge based alloy.The calculations reveal that Fe2CoGa material exhibit 100% spin-polarization whereas Fe2CoGe has 62% spin-polarization.The value of magnetic moment for Fe2CoGa and Fe2CoGe is 5.72B, 4.96B respectively.