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- W2032560324 abstract "We performed a first-principles calculation of the electronic band structure of MgB2, a superconductor discovered recently, by employing a full-potential linear muffin-tin orbital method. In advance, the influences of the lattice parameter on the electronic structure are investigated with different volumes and c/a ratios. The effects of substitution on the electronic structure are discussed in relation to the variation of the lattice parameters and electron filling which is investigated via a Mg pseudo-atom. The variations of the two-dimensional covalent σ-band and three-dimensional metal π-band are investigated in detail at several high-symmetry points of the Brillouin zone (BZ). These results show that the variations of the electronic structure of MgB2 are mainly determined by the effect of the c/a ratio. Considering the variation of the Fermi surface at the M and Γ points of the BZ, the corresponding electronic topological transition (ETT) induced by the lattice and doping are discussed. The ETT at the M point should be related to the structural phase transition in AlxMg1-xB." @default.
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- W2032560324 date "2001-11-30" @default.
- W2032560324 modified "2023-09-25" @default.
- W2032560324 title "A first-principles study of MgB2: the effect of pressure and substitution" @default.
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