TY - JOUR

T1 - Electronic structure of superconducting (formula presented) and related binary and ternary borides

AU - Medvedeva, N. I.

AU - Ivanovskii, A. L.

AU - Medvedeva, J. E.

AU - Freeman, A. J.

N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

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U2 - 10.1103/PhysRevB.64.020502

DO - 10.1103/PhysRevB.64.020502

M3 - Article

AN - SCOPUS:85038317103

VL - 64

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 2

ER -