First-principles study of electronic structure and magnetic properties of L10-ordered FeNi, FePd, and FePt alloys

The structural, electronic, and magnetic properties of three spin configurations of L10-ordered FeM alloys (M = Ni, Pd, or Pt) were studied using the first-principles method. The calculations were carried out using Quantum ESPRESSO package within the framework of Density Functional Theory (DFT). The exchange-correlation functional potentials were studied using local density approximation (LDA) of Perdew-Zunger (PZ), the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE), Perdew and Wang 91 (PW91), and PerdewBurke-Ernzerhof revised for solids (PBEsol). We found that the PBE approximation has the most accurate results for lattice parameters compared to the experimental values. Furthermore, our results reveal that the most stable spin configuration for the considered alloys is the ferromagnetic configuration, where all spins are aligned perpendicular to the (001) plane. However, in FePd and FePt alloys, a small variation in the tetragonality ratio c/a (from 0.98 to 0.92) can transform them from ferromagnetic to antiferromagnetic state. In an antiferromagnetic state, a pseudogap is observed just below fermi energy for each alloy. Moreover, our calculations reveal large magnetocrystalline anisotropies for FePt alloy in the order of 3 meV/f.u. On the other hand, FePd and FeNi show relatively lower values in the range of 0.18-0.42 meV/f.u. Finally, Heisenberg exchange interactions are calculated from first-principles and Green's functions formalism.

Automated summary

The structural, electronic, and magnetic properties of L10-ordered FeM alloys (M = Ni, Pd, or Pt) were studied using first-principles method, revealing that the PBE approximation has the most accurate results for lattice parameters and that the most stable spin configuration is ferromagnetic. FePd and FePt alloys can transition from ferromagnetic to antiferromagnetic state by varying the tetragonality ratio, leading to the observation of a pseudogap. Large magnetocrystalline anisotropies were found in FePt alloy, while FePd and FeNi showed relatively lower values. Additionally, Heisenberg exchange interactions were calculated from first-principles and Green's functions formalism.