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J. Phys. Soc. Jpn. 78 (2009) 044706 (8 pages)  |Previous Article| |Next Article|  |Table of Contents|
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First-Principles Study of 10H-BN and 10H-AlN

Kazuaki Kobayashi and Shojiro Komatsu

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

(Received November 27, 2008; Accepted January 26, 2009; Published March 25, 2009)

We calculated the electronic and lattice properties of 10H-BN and 10H-AlN which are sp3-bonded compounds. The 10H polytype has various 18 structures. Possible symmetries and hexagonalities [H (%)] in them are P63mc and P3m1, and 20, 40, 60, and 80%, respectively. Four structures in the 10H polytype are considered in this study. Their stacking sequences (ABC notation) are ABCABCBACB (P63mc, H = 20%), ABCABCABAB (P3m1, H = 40%), ABCBCACBCB (P63mc, H = 60%), and ABCBCBCBCB (P3m1, H = 80%). Their lattice properties were optimized automatically by the first-principles molecular dynamics (FPMD) method. The calculated total energies of 10H-BN are in the order of ABCABCBACB (20%) < ABCABCABAB (40%) < ABCBCACBCB (60%) < ABCBCBCBCB (80%). The calculated total energies of 10H-AlN are in the order of ABCBCBCBCB (80%) < ABCBCACBCB (60%) < ABCABCABAB (40%) < ABCABCBACB (20%). Values in parentheses are hexagonalities (%). The most stable structures in the calculated 10H-BN and 10H-AlN are ABCABCBACB and ABCBCBCBCB, respectively. The total energy of the BN polytype increases with increasing hexagonality. In contrast, the total energy of the AlN polytype decreases with increasing hexagonality. This trend is consistent with the our previous results of 2H–6H-BN(AlN) polytypes. We calculated the electronic band structures, the band gap values, the valence band maximum (VBM), and conduction band minimum (CBM) of the above four structures in 10H-BN and 10H-AlN, respectively. Their electronic band structures are non-metallic and band gaps are indirect. ©2009 The Physical Society of Japan

KEYWORDS: BN, AlN, 10H, polytype, hexagonality, first-principles, electronic band structure
URL: http://jpsj.ipap.jp/link?JPSJ/78/044706/
DOI: 10.1143/JPSJ.78.044706


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