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- W2002160886 abstract "Self-consistent augmented-plane-wave energy-band calculations have been carried out for niobium for (a) normal lattice constant, $ensuremath{alpha}=1$ exchange, (b) normal lattice constant, $ensuremath{alpha}=frac{2}{3}$ exchange, and (c) 5% reduced lattice constant, $ensuremath{alpha}=frac{2}{3}$ exchange. At normal lattice constant, $ensuremath{alpha}=frac{2}{3}$ exchange, an occupied $sensuremath{-}d$-band width of 0.387 Ry is found, in very good agreement with both $L$ and $M$ soft-x-ray emission experiments. The calculated density of states at the Fermi energy is 28.2 states ${mathrm{atom}}^{ensuremath{-}1}$ ${mathrm{Ry}}^{ensuremath{-}1}$, corresponding to a McMillan enhancement factor of 1.6. The Fermi surface consists of hole ellipsoids centered at $N$, a large hole octahedron centered at $ensuremath{Gamma}$, and a multiply connected jungle gym, similar to that calculated by Mattheiss. The largest difference between experimental and calculated areas is less than 15%." @default.
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- W2002160886 date "1973-06-15" @default.
- W2002160886 modified "2023-09-25" @default.
- W2002160886 title "Self-Consistent Band Structure of Niobium at Normal and Reduced Lattice Spacings" @default.
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- W2002160886 doi "https://doi.org/10.1103/physrevb.7.5115" @default.
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