Band structure of the superconducting MgB2 compound and modeling of related ternary systems

N. I. Medvedeva*, J. E. Medvedeva, A. L. Ivanovskiǐ, V. G. Zubkov, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


Band structure of a novel superconductor - magnesium diboride - is studied by the self-consistent FP-LMTO method. Density of states near the Fermi level of MgB2 and its electronic properties are governed by the metal-like boron 2p orbitals in the planar network of boron atoms. The modification of the band structure of MgB2 upon doping the boron (with Be, C, N, and O substitutional impurities) and the magnesium (with Be, Ca, Li, and Na substitutional impurities) sublattices or upon the introduction of structural vacancies (boron nonstoichiomety) is analyzed. The electronic structures of MgB2 and hypothetical CaB2 are also studied as functions of pressure.

Original languageEnglish (US)
Pages (from-to)336-340
Number of pages5
JournalJETP Letters
Issue number7
StatePublished - Apr 10 2001

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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