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- W1995526170 abstract "The electronic and thermodynamic properties of B2-FeSi have been investigated using the first-principles method based on the plane-wave basis set. The calculated equilibrium lattice constant is in good agreement with available experimental and theoretical data. Our results have shown that B2-FeSi was a narrow gap semiconductor of above 0.055 eV and exhibited metallic characteristics. The density of states (DOS) can also describe orbital mixing. Using the quasi-harmonic Debye model, the thermodynamic properties of B2-FeSi have been analyzed. Variations of the Debye temperature ΘD, thermal expansion α, heat capacity Cv, entropy S and the Grüneisen parameter γ on temperature T and pressure P were obtained successfully in the ranges of 0–2400 K and 0–140 GPa." @default.
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- W1995526170 date "2011-02-01" @default.
- W1995526170 modified "2023-10-14" @default.
- W1995526170 title "Electronic and thermodynamic properties of B2-FeSi from first principles" @default.
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- W1995526170 doi "https://doi.org/10.1016/j.physb.2010.10.065" @default.
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