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

Takashi Suda, Yoshihiro Kangawa, Kohji Nakamura, Tomonori Ito

研究成果: Contribution to journalArticle査読

15 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)277-282
ページ数6
ジャーナルJournal of Crystal Growth
258
3-4
DOI
出版ステータス出版済み - 11 2003
外部発表はい

All Science Journal Classification (ASJC) codes

  • 凝縮系物理学
  • 無機化学
  • 材料化学

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