S. Mouchou

The present study investigates the structural, magnetic and electronic properties of the ternary intermetallic Fe ₃ Pt using density functional theory (DFT) and Monte Carlo simulation (MCs). Ground state calculations indicate that Fe ₃ Pt adopts a ferromagnetic phase and exhibits metallic behavior. The computed magnetic moments are 2.8 μ _B for Fe, 0.4 μ _B for Pt, and 2.89 μ _B per formula unit for the total moment. The temperature dependence of free energy, entropy, specific heat, and lattice constant was examined over the range of 0-800 K, revealing that the studied compound remains stable with no observed structural transitions. MC simulations were employed to explore the magnetic behavior, revealing a ferromagnetic to paramagnetic transition at a critical temperature (T _C ) of approximately 460 K. Additionally, the magnetocaloric analysis demonstrates that the compound exhibits a relatively large value of relative cooling power of about 110.99 J/K under an applied external magnetic field of 5T.

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 [ ] for Fe₂RhSi and [ ] 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 [ ] for both alloys without affecting their magnetic state. The Curie temperatures are around 900[ ]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.