Precise Tight-binding Description of the Band Structure of MgB2

Details Precise Tight-binding Description of the Band Structure of MgB2 Precise Tight-binding Description of the Band Structure of MgB2

2001-06-20

arxiv.org/abs/cond-mat/0106408v1

Physics

Condensed Matter

Superconductivity

REVTEX, 2 Encapsulated PostScript Figures

Scientific paper

10.1103/PhysRevB.64.172510

We present a careful recasting of first-principles band structure calculations for MgB2 in a non-orthogonal sp-tight-binding (TB) basis. Our TB results almost exactly reproduce our full potential linearized augmented plane wave results for the energy bands, the densities of states and the total energies. Our procedure generates transferable Slater-Koster parameters which should be useful for other studies of this important material.

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