Electronic structure of superconducting MgB2 and related binary and ternary borides

N. I. Medvedeva, A. L. Ivanovskii, J. E. Medvedeva, A. J. Freeman

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170 Scopus citations


First-principles full potential linear muffin-tin orbital-generalized gradient approximation electronic structure calculations of the new medium-Tc superconductor (MTSC) MgB2 and related diborides indicate that superconductivity in these compounds is related to the existence of Px,y-band holes at the γ point. Based on these calculations, we explain the absence of medium-Tc superconductivity for BeB2, AlB2, ScB2, and YB2. The simulation of a number of MgB2-based ternary systems using a supercell approach demonstrates that (i) the electron doping of MgB2 (i.e., MgB2-yXy with X=Be, C, N, O) and the creation of defects in the boron sublattice (nonstoichiometric MgB2-y) are not favorable for superconductivity, and (ii) a possible way of searching for similar or higher MTSC should be via hole doping of MgB2 (CaB2) or isoelectronic substitution of Mg (i.e., Mg1-xMxB2 with M = Be, Ca, Li, Na, Cu, Zn) or creating layered superstructures of the MgB2/CaB2 type.

Original languageEnglish (US)
Article number020502
Pages (from-to)205021-205024
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number2
StatePublished - Jan 1 2001

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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