The evolution of electronic configuration and magnetic characterization of FegNi_1, Fe_8Ni_2 alloy in theoretical calculation

摘要

To analyze the origin of the magnetic enhancement of Fe-Ni alloy, the electronic configurations and magnetic properties were investigated using density functional theory based on the first-principle. The supercell (5 x 1 x 1) of Fe, FegNi_1 and Fe_8Ni_2 were constructed. The defect formation energy, band structure, density of states and electron density difference were calculated. The results showed that Ni doping changed the electronic configuration of Fe atoms, resulting in the enhancement of spin polarization of Fe and the larger Bohr magnetic moment in Fe-Ni alloys (FegNi_1). The results showed that the charge transfer and the atomic spacing between Fe atoms and the dopant Ni atoms played an important role in determination of magnetic moment. The value of Fe supercell (5x1x1), FegNi_1 and Fe_8Ni_2 were 23.14, 23.34 and 22.61μB, respectively.