Phys. Rev. B 65, 195206 (2002) [5 pages]Pressure-induced structural transformation in GaAs: A molecular-dynamics studyReceived 24 September 2001; published 26 April 2002 Structural phase transformation in crystalline gallium arsenide is studied with the isothermal-isobaric molecular-dynamics method. The pair-distribution functions and bond-angle distributions indicate that the fourfold-coordinated zinc-blende structure transforms into a sixfold-coordinated orthorhombic structure under a pressure of 22 GPa. The reverse transformation, from an orthorhombic to a zinc-blende structure, shows hysteresis, and is observed at a pressure of ≅10 GPa. Molecular-dynamics results are in good agreement with experiments. The energy barrier associated with this structural transformation is estimated to be ∼0.06 eV. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.65.195206
DOI:
10.1103/PhysRevB.65.195206
PACS:
61.43.Bn, 61.20.Ja, 61.43.Dq, 62.50.+p
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