Electronic structure and magnetism in full-Heusler compound Mn2ZnGe

The first-principle calculations within density functional theory are used to investigate the electronic structure and magnetism of the Mn2ZnGe Heusler alloy with CuHg2Ti-type structure. The half-metallic ferrimagnets (HMFs) in Mn2ZnGe are predicted. The energy gap lies in the minority-spin band for the Mn2ZnGe alloy. The calculated total spin magnetic moment is −2μB−2μB per unit cell for Mn2ZnGe 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 Mn2ZnGe 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.

Research highlights► The current investigation presents that the ferrimagnetic states of Mn2ZnGe alloy in CuHg2Ti-type structure are energetically more favorable than the non-magnetic ones. ► The states at the Fermi level keep a 100% of spin polarization. ► The calculated total spin magnetic moment arising from the antiparallel configurations of the Mn partial moments is −2μB−2μB per unit cell for Mn2ZnGe alloy. ► Effect of the lattice parameter shows that the half-metallic properties of Mn2ZnGe are insensitive to the dependence of lattice within a wide range of lattice constant where it still exhibits a perfect 100% spin polarization at the Fermi energy.