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Tetrahedral structures and phase transitions in III-V semiconductors

Research output: Contribution to journalArticle

  • J. Crain
  • R.O. Piltz
  • G.J. Ackland
  • S.J. Clark
  • M.C. Payne
  • V. Milman
  • J.S. Lin
  • P.D. Hatton
  • Y.H. Nam

Related Edinburgh Organisations

Original languageEnglish
Pages (from-to)8389-8401
Number of pages13
JournalPhysical Review B
Volume50
Issue number12
Publication statusPublished - 15 Sep 1994

Abstract

The BC8 structure (body-centered cubic with eight atoms per cell) is a known pressure-induced modification of both silicon and germanium. However, its diatomic analogue [the SC16 structure (a simple cubic lattice with a basis of 16 atoms)] has never been found in compound semiconductors. We find from total-energy pseudopotential calculations that the SC16 structure is a stable high-pressure polymorph of the III-V semiconductors GaAs, InAs, and AlSb. We report ab initio calculations of the structural, electronic, and vibrational properties of SC16-GaAs. The wurtzite structure is found to be unstable at all pressures for each compound considered. We consider possible transition routes consistent with our high-pressure x-ray diffraction results and propose that the formation of the SC16 structure in compounds is kinetically inhibited by the formation of wrong bonds at the structural transition. © 1994 The American Physical Society.

    Research areas

  • HIGH-PRESSURE PHASE, MOLECULAR-DYNAMICS, DENSITY, STATE, STABILITY, PSEUDOPOTENTIALS, TEMPERATURE, EQUATION, SILICON, NITRIDE

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