Calculated energy-band structures and chemical bonding in titanium and vanadium carbides, nitrides and oxides.

Zhukov V.P., Gubanov V.A., Jepsen O., Christensen N.E., Andersen O.K.

The energy-band structures of TiCx, TiNx, TiOx, VCx, VNx and VOx, for x=1.0 and 0.75, have been calculated self-consistently by the LMTO-ASA method. The equilibrium lattice constants, the bulk moduli, the cohesive energies, and the energies of vacancy formation have been determined. The available experimental data for the bulk moduli, cohesive energies and some electromagnetic data (Hall effect, magnetic susceptibility, thermopower) have been analyzed on the basis of the calculated results.

Journal of the Physics and Chemistry of Solids, 49 841-9, 1988.

Max-Planck Institut für Festkörperforschung;
Postfach 80 06 65   D-70506 Stuttgart