Electron densities and chemical bonding in TiC, TiN, and TiO derived from energy band calculations

Abstract

AbstractThe chemical bonding in the interesting class of refractory transition metal compounds is illustrated for TiC, TiN, and TiO. Self‐consistent augmented plane wave (APW) calculations are already available for these compounds. Using the respective potentials we have repeated the band calculations on a finer k grid with the linearized APW method to obtain accurate densities of states (DOS). These DOS can be divided into local partial contributions to characterize the bonding. Further information can be obtained from a decomposition of the metal d DOS into t2g and eg symmetry components. These partial local DOS are compared with the LCAO counterpart and give a first picture of the chemical bonding in these compounds. The electron densities corresponding to the occupied valence states are obtained from the LAPW calculations. They provide further insight into characteristic trends in the series from TiC to TiO: around the nonmetal site the density shows increasing localization; around the metal site the deviation from spherical symmetry changes from eg to t2g. These effects can be traced back to the three types of valence bands. Electron density plots of characteristic band states (all energies of a selected k point in the Brillouin zone) will be shown. These plots can describe the different types of bonding occurring in these systems.