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- W2004678712 abstract "We present ab initio calculation results of spin-polarized electronic structure in disordered bcc ${mathrm{Fe}}_{1ensuremath{-}x}{mathrm{Si}}_{x}$ alloys, starting from dilute solid solutions of Si in iron up to the composition corresponding to the intermetallic compound ${mathrm{Fe}}_{3}mathrm{Si} (x=0.01--0.25).$ Moreover, the ordered ${mathrm{Fe}}_{3}mathrm{Si}$ was simulated in a (fictitious) B2-like ordered structure and in the (stable) ${D0}_{3}$ structure. The self-consistent calculations were performed in the coherent potential approximation making use of the Korringa-Kohn-Rostoker method (KKR-CPA) for disordered case and the tight-binding linear muffin-tin orbital (TB-LMTO) method for intermetallic compounds. In the last case the supercell approach has been utilized in order to take into account the structural defects in the B2-type ordered phase. In particular we have calculated the equilibrium structural properties, magnetic moments, and hyperfine fields at iron positions and have explained an instability in the B2-type ordering as compared to the ${D0}_{3}$ structure." @default.
- W2004678712 created "2016-06-24" @default.
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- W2004678712 date "2002-07-19" @default.
- W2004678712 modified "2023-09-27" @default.
- W2004678712 title "Interrelation between structural ordering and magnetic properties in bcc Fe-Si alloys" @default.
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- W2004678712 doi "https://doi.org/10.1103/physrevb.66.014206" @default.
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