Tetrahedral structures and phase transitions in III-V semiconductors

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

Research output: Contribution to journalArticlepeer-review

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

Keywords

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

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