Electronic Band Structure of TiC, TiN, and TiO

Abstract

The band structure of metallic face-centered cubic TiC, TiN, and TiO has been obtained by the augmented-plane-wave (APW) method at the equivalent of 256 points in the Brillouin zone and for an energy range appropriate to cover the nonmetal $2s$ and $2p$ and the titanium $3d$ and $4s$ states. A density of states, the Fermi energy, and contours of constant energy were obtained for the three compounds. A charge distribution in the APW scheme was derived from the equivalent of 32 points in the zone, and the admixture of the bands was analyzed. The results are consistent with the available experimental data.