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Phase stability and the arsenic vacancy defect in InxGa1-xAs

Murphy, S. T.; Chroneos, A.; Grimes, R. W.; Jiang, C. and Schwingenschlögl, U. (2011). Phase stability and the arsenic vacancy defect in InxGa1-xAs. Physical Review B, 84(18) p. 184108.

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The introduction of defects, such as vacancies, into InxGa1-xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1-xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect energies and volumes for intermediate compositions of InxGa1-xAs differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes.

Item Type: Journal Article
Copyright Holders: 2011 American Physical Society
ISSN: 1550-235X
Extra Information: 7 pp.
Academic Unit/Department: Mathematics, Computing and Technology > Engineering & Innovation
Item ID: 35252
Depositing User: Alexander Chroneos
Date Deposited: 09 Nov 2012 10:22
Last Modified: 09 Nov 2012 11:17
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