Calculation of the Energy Band Structure of the β-SiC Crystal by the Orthogonalized Plane Wave Method

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概要

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• The energy band structure of the β- (zincblende-type) SiC crystal is worked by the orthogonalized plane wave (OPW) method. Since this crystal will be the typical one of the IV-IV compounds, the results of calculation for its electronic structure will be useful for systematic understanding of the transitions of the electron-behavior from the group-IV valence-crystals to the III-V compounds etc.. Our results show that the conduction band-minima occur at X-point or its immediate neighbor, while the valence band-maximum perhaps at Γ-point. Hence the indirect interband-transitions in the long wave limit will be expected to occur between these two states with the energy difference of 2.2ev, and the direct interband-transitions at X-point will take place at a photon energy of 6.3ev. Further the approximate charge-distribution in the crystal is worked by making use of the obtained Γ-valence eigenfunctions, which result seems to show that the electrons in its κ^^→ = 0 levels of the β-SiC will be approximately a covalent-like distribution as far as Γ-eigenfunctions do concern. Finally, an idea is proposed to improve the slow-convergence of the OPW method for conduction bands of insulators. Its practical application is now in progress for the β-SiC.

• 社団法人日本物理学会の論文
• 1958-03-05

著者

• Kobayasi Syoiti

  Department Of Physics Faculty Of Literature And Science Nihon University

• KOBAYASI Syoiti

  Department of Physics, Faculty of Science, Hiroshima University

関連論文

• Calculation of the Energy Band Structure of the β-SiC Crystal by the Orthogonalized Plane Wave Method
• On the d-Band Structure of bcc Fe
• Energy Band Structure of the Carborundum SiC Crystal

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