Electronic and magnetic properties of inverse Heusler Fe2RhSi and Fe2RhGe: Ab initio and Monte Carlo study

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We use Density Functional Theory and Monte Carlo simulation to investigate the structural, electronic, and magnetic properties of the ferromagnetic inverse Heusler alloys Fe2RhSi and Fe2RhGe. The metallic nature of both alloys is confirmed using GGA, GGA+U, and meta-GGA methods. The calculated magnetic moments are [Formula: see text] for Fe2RhSi and [Formula: see text] for Fe2RhGe, aligning well with experimental findings. Spin polarization calculations yield 70% for Fe2RhSi and 53.03% for Fe2RhGe using the GGA method, while other methods produce values below 30%. Additionally, GGA+U calculations indicate a martensite transition at approximately [Formula: see text] for both alloys without affecting their magnetic state. The Curie temperatures are around 900[Formula: see text]K for Fe2RhGe and Fe2RhSi, which closely match experimental data. The high spin polarization and Curie temperature make Fe2RhSi a promising candidate for spintronic applications.