Electronic Structures of TiN and TiC -- Extension of Molecular Orbital Method into Crystals (STATES AND STRUCTURES-Atomic and Molecular Physics)

摘要

Density of states and theoretical X-ray emission spectra for the valence bands of TiN and TiC are obtained with a molecular orbital method. To describe electronic structures of crystals, local clusters for the molecular orbital calculations are extended, including the effects from the outside of the cluster in the crystal. The theoretical results are in good agreement with the experimental ones.