Electronic structure of superconducting MgB2 and related binary and ternary borides

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

Research output: Contribution to journalArticle

156 Citations (Scopus)

Abstract

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
Article number020502
Pages (from-to)205021-205024
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number2
Publication statusPublished - 2001

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Boron Compounds
borides
Borides
Superconductivity
Electronic structure
superconductivity
electronic structure
Superconducting materials
Doping (additives)
Boron
Tin
Ternary systems
ternary systems
sublattices
tin
boron
Substitution reactions
substitutes
orbitals
gradients

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure of superconducting MgB2 and related binary and ternary borides. / Medvedeva, N. I.; Ivanovskii, A. L.; Medvedeva, J. E.; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 64, No. 2, 020502, 2001, p. 205021-205024.

Research output: Contribution to journalArticle

Medvedeva, N. I. ; Ivanovskii, A. L. ; Medvedeva, J. E. ; Freeman, Arthur J. / Electronic structure of superconducting MgB2 and related binary and ternary borides. In: Physical Review B - Condensed Matter and Materials Physics. 2001 ; Vol. 64, No. 2. pp. 205021-205024.
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