Precise Tight-binding Description of the Band Structure of MgB2

Abstract

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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References in corpus (8)

• Superconductivity of metallic boron in MgB_2
• Beyond Eliashberg superconductivity in MgB2: anharmonicity, two-phonon scattering, and multiple gaps
• Superconductivity of MgB2: Covalent Bonds Driven Metallic
• Electron-phonon interaction in the normal and superconducting states of MgB2
• Superconductivity in Dense $Mg{B}_2$ Wires
• Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2
• Specific heat in the superconducting and normal state (2-300 K, 0-16 Teslas), and magnetic susceptibility of the 38-K superconductor MgB2: evidence for a multicomponent gap
• Effects of C, Cu and Be substitutions in superconducting MgB2

Cited by in corpus (2)

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• Specific Heat Discontinuity in Impure Two-Band Superconductors