Eur. Phys. J. B (2013) 86: 438
https://doi.org/10.1140/epjb/e2013-40441-4

Regular Article

The evolution of electronic configuration and magnetic characterization of Fe₉Ni₁, Fe₈Ni₂ alloy in theoretical calculation

School of Materials Science and Engineering, Dalian University of Technology, Dalian 116085, P.R. China

^a e-mail: duanyp@dlut.edu.cn

Received: 26 April 2013
Received in final form: 15 July 2013
Published online: 16 October 2013

Abstract

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 × 1 × 1) of Fe, Fe₉Ni₁ and Fe₈Ni₂ 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 (Fe₉Ni₁). 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 (5 × 1 × 1), Fe₉Ni₁ and Fe₈Ni₂ were 23.14, 23.34 and 22.61μ_B, respectively.