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

Koji Moriguchi, Kazuhito Kamei, Kazuhiko Kusunoki, Nobuyoshi Yashiro, Nobuhiro Okada

Research output: Contribution to journalArticle


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 sp 3-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.

Original languageEnglish
Pages (from-to)7-16
Number of pages10
JournalJournal of Materials Research
Issue number1
Publication statusPublished - 2013 Jan 14
Externally publishedYes


ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanical Engineering
  • Mechanics of Materials
  • Condensed Matter Physics

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