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

Details Ab initio calculations of the physical properties of transition metal carbides and nitrides and possible routes to high-Tc Ab initio calculations of the physical properties of transition metal carbides and nitrides and possible routes to high-Tc

2006-11-30

arxiv.org/abs/cond-mat/0611782v1

Physics

Condensed Matter

Superconductivity

19 pages, 7 figures

Scientific paper

10.1134/S1063776107090221

Ab initio linear-response calculations are reported 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 well agree with the experiment. Factors accounting for the relatively low critical temperatures Tc in transition metal compounds with light elements are considered and the possible ways of increasing Tc are discussed.

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