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

Takashi Suda, Yoshihiro Kangawa, Kohji Nakamura, Tomonori Ito

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

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
Volume258
Issue number3-4
DOIs
Publication statusPublished - Nov 1 2003
Externally publishedYes

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structural stability
Zinc
zinc
Electrostatics
solubility
Solubility
electrostatics
energy
Bond length
wurtzite
Phase transitions
shift

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

Cite this

An empirical potential approach to structural stability of GaN xAs1-x . / Suda, Takashi; Kangawa, Yoshihiro; Nakamura, Kohji; Ito, Tomonori.

In: Journal of Crystal Growth, Vol. 258, No. 3-4, 01.11.2003, p. 277-282.

Research output: Contribution to journalArticle

Suda, Takashi ; Kangawa, Yoshihiro ; Nakamura, Kohji ; Ito, Tomonori. / An empirical potential approach to structural stability of GaN xAs1-x . In: Journal of Crystal Growth. 2003 ; Vol. 258, No. 3-4. pp. 277-282.
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