First-Principles Study of 5H-BN(Condensed matter : electronic structure and electrical, magnetic, and optical properties)
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概要
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We calculated the electronic and lattice properties of 5H-BN and related phases. 5H-BN is an sp^3 bonded compound as 2H-BN (wurtzite BN) and 3C-BN (cubic BN). This is a hexagonal layered structure which is determined uniquely. The lattice properties were optimized automatically by the first-principles molecular dynamics (FPMD) method. The calculated lattice properties agree well with experimental results. A calculated electronic band structure of 5H-BN is non-metallic and its band gap is indirect. Valence band maximum (VBM)-conduction band minimum (CBM) of 5H-BN is Γ-L.
- 2007-11-15
著者
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Kobayashi Kazuaki
National Institute for Research in Inorganic Materials
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Kobayashi Kazuaki
National Inst. Materials Sci. Ibaraki
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KOMATSU Shojiro
National Institute for Materials Science
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Komatsu Shojiro
National Inst. Materials Sci. Ibaraki
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Kobayashi Kazuaki
Advanced Materials Laboratory National Institute For Materials Science
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