Nature of bonding and electronic structure in MgB2, a boron intercalation superconductor

Details Nature of bonding and electronic structure in MgB2, a boron intercalation superconductor Nature of bonding and electronic structure in MgB2, a boron intercalation superconductor

2001-02-15

arxiv.org/abs/cond-mat/0102290v1

Phys. Rev. B 64, 092503 (2001).

Physics

Condensed Matter

4 pages in revtex, 3 figures in 4 separate EPS files

Scientific paper

10.1103/PhysRevB.64.092503

Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series of graphite - primitive graphite - primitive graphite-like boron - intercalated boron, shows that the band structure of MgB2 is graphite-like, with pi-bands falling deeper than in ordinary graphite. These bands possess a typically delocalized and metallic, as opposed to covalent, character. The in-plane sigma-bands retain their 2D covalent character, but exhibit a metallic hole-type conductivity. The coexistence of 2D covalent in-plane and 3D metallic-type interlayer conducting bands is a peculiar feature of MgB2. We analyze the 2D and 3D features of the band structure of MgB2 and related compounds, and their contributions to conductivity.

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