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

Abstract

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.

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

References in corpus (2)

• Superconductivity of metallic boron in MgB_2
• Boron Isotope Effect in Superconducting MgB${}_2$

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• A review of two-band superconductivity: materials and effects on the thermodynamic and reversible mixed-state properties
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• First-principles Calculation of Superconductivity in Hole-doped LiBC: $T_c=65$ K
• Two-band Effects in the Angular Dependence of Hc2 of MgB2 Single Crystals
• Synthesis and physical properties of LiBC intermetallics
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• Enhanced Critical parameters of nano-Carbon doped MgB2 Superconductor
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• Tuning MgB_2(0001) surface states
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