Electronic and Magnetic Investigations on Fe₂NiTe Alloy with High Curie Temperature

Full-potential local-orbital minimum-basis and spin-polarized relativistic Korringa-Kohn-Rostoker along with Monte Carlo simulations are applied to study the electronic and magnetic properties of Fe₂NiTe with Hg₂CuTi structure. The analysis of orbital population shows the electrons of 4s, 3d, 4d, and 4p from transition metal and 5s, 5d, and 5p from Te atom participating in bonding. It is demonstrated by the density of states of d-d and p-d hybridizations. Calculations show the magnetic moment is carried mainly by Fe atoms. Accordingly, the exchanges of Fe constituents play a leading role in interactions. By using the calculated Heisenberg exchange coupling parameters, the Curie temperature is estimated to be 761.38 K within mean-field approximation. In order to obtain more accurate value of the Curie temperature, Monte Carlo method is adopted to model the normalized magnetization as functions of the temperature, the obtained 507.93 K value is noticeably higher than the room temperature, which is favorable in realistic spintronics application. Finally, the magnetic moments, exchange interactions, and Curie temperatures in the range of 5.4 to 6.5 Å are calculated; the results implies the Curie temperatures are still above room temperature between given lattice intervals.