Numerical-Basis-Set LCAO Method Using Gaussian-Fitting of Orbitals Potential
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概要
- 論文の詳細を見る
A new procedure is presented for the ab-initio self-consistent calculation of theband structure of complex crystals. This is based on the numerical-basis-set LCAOmethod and the norm-conserving pseudopotential in the local-density-functional for-malism. For the sake of abbreviating the computational time, the basis functions andthe crystal potential are expressed in terms of Gaussian-type functions, so that mostof the matrix elements can be calculated analytically. The band structures of graphiteand hexagonal BN are calculated by using this method, and the results reproducethose calculated by other methods very well.
- 1987-12-15
著者
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NAKAO Kenji
Institute of Materials Science, University of Tsukuba
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Nakao K
Univ. Tokyo Tokyo Jpn
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Kurita Noriyuki
Institute Of Materials Science University Of Tsukiba
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Kurita Noriyuki
Institute Of Materials Science Uneversity If Tsukuba
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Kurita Noriyuki
Institute Of Materials Science University Of Tsukuba
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Nakao Kenji
Institute Of Materials Science University Of Tsukiba
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Nakao Kenji
Institute Of Materials Science Uneversity If Tsukuba
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