2006/04/28 by Satoshi Kokado, Nobuhisa Fujima, N. Fujima +3 · 1 citation
Energy · Engineering · Materials Science · Physics and Astronomy · #Electrocatalysts for Energy Conversion #Graphene research and applications #Molecular Junctions and Nanostructures #cond-mat.mes-hall #cond-mat.mtrl-sci #quant-ph
paper · pdf · doi:10.1103/physrevb.73.172410
published as Phys. Rev. B 73, 172410 (2006) · 4 pages, 2 figures, accepted for publication in Phys. Rev. B
arxiv created 2006/04/28 · openalex publication_date 2006/05/17 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01
In order to propose a ferromagnet exhibiting highly spin-polarized transport, we theoretically analyzed the spin polarization ratio of the conductivity of the bulk Fe4N with a perovskite-type structure, in which N is located at the body center position of the fcc-Fe. The spin polarization ratio is defined by P=(\ensuremathσ_\ensuremath\uparrow\ensuremath-\ensuremathσ_\ensuremath\downarrow)∕(\ensuremathσ_\ensuremath\uparrow+\ensuremathσ_\ensuremath\downarrow), with \ensuremathσ_\ensuremath\uparrow(\ensuremath\downarrow) 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, \ensuremath|P\ensuremath| takes almost 1.0, indicating a perfectly spin-polarized transport. In addition, by comparing Fe4N to fcc-Fe (Fe4N0) in the ferromagnetic state with the equilibrium lattice constant of Fe4N, it is shown that the nonmagnetic atom N plays an important role in increasing \ensuremath|P\ensuremath|.