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Half metallicity through wide range of lattice constants in Heusler alloys Co2MnGa1−xGex: First‐principles calculations

The electronic and magnetic properties of Heusler alloys Co2MnGa1−xGex (x = 0.00, 0.25, 0.50, 0.75, and 1.00) have been investigated using first‐principles density functional theory within the generalized gradient approximation (GGA) scheme. The calculations reveal that with increasing x the lattice constants slightly decrease. When x ≥ 0.5, alloys are half‐metallic (HM) ferromagnets and the total magnetic moments obey Slater‐Pauling rule quite well. Mn atoms show high spin states due to the special sites in compounds. The ferromagnetic couplings are observed in Co2MnGa1−xGex alloys. The sensitivity of half‐metallicity and the change of HM gap for specific lattice constants are also discussed in detail. Calculated results show the half‐metallicity of Co2MnGa0.25Ge0.75 can be maintained in a wider lattice constant range.