Phase stability and the arsenic vacancy defect in In_xGa_1-xAs

Murphy, S. T.; Chroneos, A.; Grimes, R. W.; Jiang, C. and Schwingenschlögl, U. (2011). Phase stability and the arsenic vacancy defect in In_xGa_1-xAs. Physical Review B, 84(18) p. 184108.

DOI: https://doi.org/10.1103/PhysRevB.84.184108

URL: http://prb.aps.org/abstract/PRB/v84/i18/e184108

Abstract

The introduction of defects, such as vacancies, into In_xGa_1-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 In_xGa_1-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 In_xGa_1-xAs differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes.

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