Combined OPW-TB Method for the Band Calculation of Layer-Type Crystals. I. : General Formalism and Application to the π Band of Graphite
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概要
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A new method of band calculation suitable for layer-type crystals is presented. In this method the electron motion in a monolayer is treated at first using the two-dimensional OPW's and the layer functions which are defined as to be localized near the layer. Secondly the wave function of the three-dimensional crystal is constructed by the tight binding (TB) method. As an example, the π band structure of graphite is calculated using the simple screened Coulombic model potential. The results reveal the usefulness of this new method and calculated π band structure explains fairly well the various experimental results of graphite.
- 社団法人日本物理学会の論文
- 1972-01-05
著者
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Natori Kenji
Department Of Physics Faculty Of Science University Of Tokyo
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NAKAO Kenji
Department of Electronic Engineering, Faculty of Engineering, Osaka University
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TSUKADA Masaru
Department of Physics, Faculty of Science, University of Tokyo
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Uemura Yasutada
Department Of Physics Faculty Of Science University Of Tokyo
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Uemura Yasutada
Department Of Dynamics Faculty Of Engineering Tokyo University
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Nagai Sumiaki
The Physical Science Laboratories Nihon University At Narashino
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Nagai Sumiaki
The Physical Science Laboratories Nihon University
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Tsukada Masaru
Department Of Nano-science And Nano-technology Advanced School Of Science And Engineering Waseda Uni
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Tsukada Masaru
Department of Nano-Science and Nano-Engineering, Waseda University, 513 Waseda Tsurumaki-cho, Shinjuku-ku, Tokyo 162-0041, Japan
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