Theory of the Surface Electronic Structure and Defect States of Rutile by the DV-X_α Cluster Calculation
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概要
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The discrete-variational (DV)-Xa calculations are applied to the surfaceclusters Ti.0..,.. and the bulk cluster Ti30 .5,.. of rutile (Tie.) with and withoutthe oxygen vacancy. For the clusters with the defect, an occupied localized stateis obtained, whose orbital is mainly composed of the d states of the nearest Ti tons.The defect state energy for the surface cluster agrees with that obtained by UPSand ELS experiments. The change in the stat<p density at the valence band calcu-fated for (Ti.0z5,..)" cluster explains satisfactorily the change in the UPSspectra on the Ar or electron bombardment of the ordered (110) surface.
- 社団法人日本物理学会の論文
- 1979-11-15
著者
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Adachi Hirohiko
Faculty Of Engineering Osaka University
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Tsukada Masaru
Institute For Molecular Science
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SATOKO Chikatoshi
Institute for Molecular Science
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Tsukada Masaru
Institute For Molecular Sciencce
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