A theoretical analysis on highly spin-polarized transport of iron nitride Fe_4N
arXiv:cond-mat/0605001 · doi:10.1103/PhysRevB.73.172410
Abstract
In order to propose a ferromagnet exhibiting highly spin-polarized transport, we theoretically analyzed the spin polarization ratio of the conductivity of the bulk FeN with a perovskite type structure, in which N is located at the body center position of fcc-Fe. The spin polarization ratio is defined by , with being the conductivity at zero temperature of the up spin (down spin). The conductivity is obtained by using the Kubo formula and the Slater-Koster tight binding model, where parameters are determined from the least-square fitting of the dispersion curves by the tight binding model to those by the first principles calculation. In the vicinity of the Fermi energy, takes almost 1.0, indicating perfectly spin-polarized transport. In addition, by comparing FeN to fcc-Fe (FeN) in the ferromagnetic state with the equilibrium lattice constant of FeN, it is shown that the non-magnetic atom N plays an important role in increasing .
4 pages, 2 figures, accepted for publication in Phys. Rev. B
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