In this paper, ab initio electronic structure calculations are applied to study half-metallic properties of Heusler alloys X 2 MnGe (X = Sc, Fe, Ni) with both CuHg 2 Ti-type and AlCu 2 Mn-type structures using firstprinciples calculations based on density functional theory (DFT). The exchange-correlation energy of electrons is described in the generalized gradient approximation (GGA). The results showed that for all compounds X 2 MnGe, the AlCu 2 Mn-type structure is energetically more stable than CuHg 2 Ti-type structure at the equilibrium volume. The Sc 2 MnGe and Fe 2 MnGe are half-metallic in the CuHg 2 Ti-and AlCu 2 Mn-type structures, respectively; finally, Ni 2 MnGe have a metallic character in both CuHg 2 Ti-and AlCu 2 Mn-type structures.
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