An empirical potential approach to structural stability of GaN xAs1-x

Takashi Suda, Yoshihiro Kangawa, Kohji Nakamura, Tomonori Ito

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17 Citations (Scopus)


Structural stability of GaNxAs1-x including zinc blende (ZB)-wurtzite (W) structures and miscibility is systematically investigated based on a newly developed empirical potential, which incorporates electrostatic energies due to bond charges and ionic charges. Using the empirical potential, the system energies of ZB and W forms are calculated for bulk GaNxAs1-x over the entire concentration range. The calculated results predict that the structural phase transition from ZB to W occurs at x∼0.4, which differs from x∼0.7 estimated by electrostatic energy contributions. The shift of the ZB-W structural transition concentration toward x∼0.4 is clarified in terms of difference in bond length between ZB- and W-GaNxAs1-x. Based on these findings, the miscibility of GaNxAs1-x is discussed by excess energy calculations.

Original languageEnglish
Pages (from-to)277-282
Number of pages6
JournalJournal of Crystal Growth
Issue number3-4
Publication statusPublished - Nov 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry


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