J. Phys. Soc. Jpn. 76 (2007) 113707 (4 pages)  |Previous Article| |Next Article|  |Table of Contents|
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First-Principles Study of 5H-BN

Kazuaki Kobayashi and Shojiro Komatsu

(Received July 30, 2007; Accepted October 9, 2007; Published November 12, 2007)

We calculated the electronic and lattice properties of 5H-BN and related phases. 5H-BN is an sp³ 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 The Physical Society of Japan

KEYWORDS: 5H-BN, first-principles, electronic band structure, indirect band gap
URL: http://jpsj.ipap.jp/link?JPSJ/76/113707/
DOI: 10.1143/JPSJ.76.113707

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