Abstract
The first-principle calculations within density functional theory are used to investigate the electronic structure and magnetism of the Mn 2ZnGe Heusler alloy with CuHg 2Ti-type structure. The half-metallic ferrimagnets (HMFs) in Mn 2ZnGe are predicted. The energy gap lies in the minority-spin band for the Mn 2ZnGe alloy. The calculated total spin magnetic moment is − 2 μ B per unit cell for Mn 2ZnGe alloy, the magnetic moments of Zn and Mn(B) are antiparallel to that of Mn(A), and we also found that the half-metallic properties of Mn 2ZnGe are insensitive to the dependence of lattice within the wide range of 5.69 and 5.80 Å where exhibiting perfect 100% spin polarization at the Fermi energy.
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