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

材料科学与工程学报, 2000, 18(z1): 454-456.

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1.Department of Physics and State Key Lab laboratory of Silicon Materials,Zhejiang University, Hangzhou 310027

2.State Key Lab laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027

基金项目: 浙江省自然科学基金(599070) 国家自然科学基金(59902006)

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

Keywords： molecular orbital

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.

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

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