Exploring magnetic and magnetocaloric effects in ordered Fe ₃ Pt: a combined DFT and Monte Carlo study

Abstract 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.