Electronic structures of TiN and TiC-Extension of Molecular Orbital Method into Crystals

• 作 者: BinSong，GaolingZhao
• 机 构: Department of Physics and State Key Lab laboratory of Silicon Materials,Zhejiang University, Hangzho
• 出 处: 城市道桥与防洪
• 发表日期: 2000年z1期

Density of states and theoretical X-ray emission spectra for the valence bands of TiN and TiC are obtained with a molecular orbital method. In order 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.