Electronic structures of TiN and TiC-Extension of Molecular Orbital Method into Crystals
来源期刊：材料科学与工程学报2000年增刊第1期
论文作者：Gaoling Zhao Bin Song
关键词：molecular orbital; TiN; TiC; electronic structure; extended cluster model;
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. 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.
Gaoling Zhao1，Bin Song2
(1.State Key Lab laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027;
2.Department of Physics and State Key Lab laboratory of Silicon Materials,Zhejiang University, Hangzhou 310027)
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. 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.
关键词:molecular orbital; TiN; TiC; electronic structure; extended cluster model;
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