Electronic Properties of Solids

Journal of Experimental and Theoretical Physics

, Volume 105, Issue 3, pp 642-651

First online:

Ab initio calculations of the physical properties of transition metal carbides and nitrides and possible routes to high-T c superconductivity

  • E. G. MaksimovAffiliated withLebedev Physics Institute Email author 
  • , S. V. EbertAffiliated withLebedev Physics Institute
  • , M. V. MagnitskayaAffiliated withVereshchagin Institute for High Pressure Physics
  • , A. E. KarakozovAffiliated withVereshchagin Institute for High Pressure Physics

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We report ab initio linear-response calculations of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting properties are calculated in detail at various pressures and the normal-pressure results are found to agree well with the experiment. Factors accounting for the relatively low critical temperatures T c in transition metal compounds with light elements are considered and the possible ways of increasing T c are discussed.

PACS numbers

74.70.Ad 63.20.Dj 63.20.Kr