### 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 language | English |
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Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 64 |

Issue number | 2 |

DOIs | |

Publication status | Published - Jan 1 2001 |

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### ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics

### Cite this

*Physical Review B - Condensed Matter and Materials Physics*,

*64*(2). https://doi.org/10.1103/PhysRevB.64.020502