Comparative studies on total energetics of nonequivalent hexagonal polytypes for group IV semiconductors and group III nitrides

We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN, AlN, GaN, and InN polytypes with sp3-bonded networks. The atomistic geometry, energetics, and electronic structure for these compounds with u...

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Bibliographic Details
Published in:Journal of materials research 2013-01, Vol.28 (1), p.7-16
Main Authors: Moriguchi, Koji, Kamei, Kazuhito, Kusunoki, Kazuhiko, Yashiro, Nobuyoshi, Okada, Nobuhiro
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Approximation
Biomaterials
Carbon
Comparative analysis
Comparative studies
Inorganic Chemistry
Materials Engineering
Materials research
Materials Science
Mathematical models
Nanotechnology
Physical properties
Semiconductors
Silicon
Studies
Trends
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Summary:We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN, AlN, GaN, and InN polytypes with sp3-bonded networks. The atomistic geometry, energetics, and electronic structure for these compounds with up to the periodic stacking length of L = 8 have been carefully calculated based on the density functional theory within the generalized gradient approximation (GGA). Using the Axial Next-Nearest-Neighbor Ising model extracted from the GGA calculations, we have also studied the energetics for more than 6 million kinds of nonequivalent stacking polytypes with up to L = 30, whose configurations have been deduced by the efficient polytype generation algorithm [E. Estevez-Rams and J. Martinez-Mojicar, Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 529 (2008)], and illustrated some trends of structural and energetic properties for these compounds.
ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2012.206