The First Principle Calculation of the Energy Band of Potassium Graphite Intercalation compound C_8K(Superconductivity・Intercalation)
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概要
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The band structure of C_8K has been calculated by a new method by introducing the pseudopotentials of potassium and carbon atoms into the method developed by Nagayoshi et al [1] for layer-type materials. In this calculation we have determined the amount of charge transfer from K laypers to C layers selfconsistently. We find that the amount of charge transfer thus determined is 60 percent. This is the first non-empirical determination of the value of charge transfer for the graphite alkali intercalation compounds. The obtained band structure of C_8K is very similar to that calculated by Inoshita et al [2] by the tight binding method.
- 東北大学の論文
著者
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NAKAO Kenji
Department of Electronic Engineering, Faculty of Engineering, Osaka University
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Ohno Takahisa
Department Of Physics University Of Tokyo
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Kamimura Hiroshi
Department Of Electronic Engineering Gunma University
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Kamimura Hiroshi
Department Of Physics University Of Tokyo
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Nakao Kenji
Department Of Physics University Of Tokyo: Institute Of Materials Science University Of Tsukuba
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Kamimura Hiroshi
Department Of Applied Physics . Faculty Of Science Tokyo University Of Science
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Ohno Takahisa
Department Of Chemical Engineering Faculty Of Engineering Science Osaka University
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Ohno Takahisa
Department of Physics,University of Tokyo
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