Electronic structure of superconducting (formula presented) and related binary and ternary borides

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

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Abstract

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

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number2
DOIs
Publication statusPublished - Jan 1 2001

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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