Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Phase stability and the arsenic vacancy defect in InxGa1-xAs
AU - Murphy, S. T.
AU - Chroneos, A.
AU - Grimes, R. W.
AU - Jiang, C.
AU - Schwingenschloegl, U.
PY - 2011/11/17
Y1 - 2011/11/17
N2 - 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.
AB - 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.
KW - MOLECULAR-DYNAMICS
KW - SOLID-SOLUTIONS
KW - POINT-DEFECTS
KW - GAAS
KW - SEMICONDUCTORS
KW - ENTHALPIES
KW - DIFFUSION
KW - SYSTEMS
KW - ALLOYS
KW - GAP
U2 - 10.1103/PhysRevB.84.184108
DO - 10.1103/PhysRevB.84.184108
M3 - Journal article
VL - 84
JO - Physical review B
JF - Physical review B
SN - 1098-0121
IS - 18
M1 - 184108
ER -