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J. Phys. Soc. Jpn. 77 (2008) 084703 (11 pages)  |Previous Article| |Next Article|  |Table of Contents|
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First-Principles Study of BN, SiC, and AlN Polytypes

Kazuaki Kobayashi and Shojiro Komatsu

National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044

(Received December 27, 2007; Accepted June 2, 2008; Published July 25, 2008)

We calculated the electronic and lattice properties of BN, SiC, and AlN polytypes. The calculated polytypes are 2H, 3C (= 3H), 4H, 5H, and 6H. These polytypes are s p3-bonded compounds. The 6H polytype has two crystal structures as ABCACB and ABCBCB stacking sequences. The lattice properties were optimized automatically by the first-principles molecular dynamics (FPMD) method. Most calculated electronic band structures of these polytypes are non-metallic and their band gaps are indirect. The most stable BN, SiC and AlN polytypes are 3C-BN, 4H-SiC, and 2H-AlN, respectively. The calculated total energies of BN polytypes are in the order of 3C < 6H(ABCACB) < 5H < 4H < 6H(ABCBCB) < 2H. The calculated total energies of SiC polytypes are in the order of 4H < 6H(ABCACB) < 3C < 5H < 6H(ABCBCB) < 2H. The calculated total energies of AlN polytypes are in the order of 2H < 6H(ABCBCB) < 4H < 5H < 6H(ABCACB) < 3C. The total energies and energetical stabilities of the BN and AlN polytypes are related to hexagonality which corresponds to the ratio of the number of third-neighbor cation–anion pairs and the number of cation–anion bilayers in the unit cell. 6H-BN(ABCACB) and 6H-SiC(ABCACB) are energetically more favorable than 6H-BN(ABCBCB) and 6H-SiC(ABCBCB), respectively. In contrast, 6H-AlN(ABCBCB) is more favorable than 6H-AlN(ABCACB). ©2008 The Physical Society of Japan

KEYWORDS: polytype, BN, SiC, AlN, first-principles, electronic band structure
URL: http://jpsj.ipap.jp/link?JPSJ/77/084703/
DOI: 10.1143/JPSJ.77.084703


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