Abstract
The possible presence of half-metallic properties in Fe2RhZ (Z = Al, Si, Ga, Ge, In, Sn) ferromagnetic Heusler alloys is ab initio studied. The calculation is carried out taking into account the exchange correlation effects using the generalized and meta-generalized gradient approximations. It is shown that the ground state of most investigated alloys is ferromagnetic ordering in the Тр model lattice. An analysis of the phase stability of the alloys showed that, in the considered approximations, most of them are stable in both the regular and inverse lattice, as well as in the three model lattices belonging to inverse-type Heusler structures with different atomic orders. It was predicted using the strongly constrained and appropriately normed (SCAN) functional that the Fe2RhSi alloy can exhibit the properties of half-metals, since it has an integer magnetic moment, a fairly high degree of polarization, and an energy gap at the Fermi level of spinup electrons.
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