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Transition pathway in GaAs under uniaxial stress: an ab initio study

Murat Durandurdu

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We study the behaviour of GaAs under a uniaxial compression using an ab initio constant-pressure technique and find that GaAs undergoes a first-order phase transition to a side-disordered orthorhombic Imm 2 structure via an intermediate state having the space group of I\bar {4}m2 . The transition pathway and mechanism under uniaxial stress are found to be considerably different from those under the hydrostatic compression.


PACS

61.50.Ks Crystallographic aspects of phase transformations; pressure effects

71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

64.60.Cn Order–disorder transformations

71.20.Nr Semiconductor compounds

62.20.D- Elasticity

61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling

Subjects

Condensed matter: electrical, magnetic and optical

Semiconductors

Condensed matter: structural, mechanical & thermal

Dates

Issue 20 (24 May 2006)

Received 28 March 2006, in final form 17 April 2006

Published 2 May 2006



  1. Transition pathway in GaAs under uniaxial stress: an ab initio study

    Murat Durandurdu 2006 J. Phys.: Condens. Matter 18 4887

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