Phase stability and the arsenic vacancy defect in InxGa1−xAs

Handle URI:
http://hdl.handle.net/10754/315769
Title:
Phase stability and the arsenic vacancy defect in InxGa1−xAs
Authors:
Murphy, S. T.; Chroneos, Alexander; Grimes, R. W.; Jiang, C.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Murphy ST, Chroneos A, Grimes RW, Jiang C, Schwingenschlögl U (2011) Phase stability and the arsenic vacancy defect in In_{x}Ga_{1-x}As. Phys Rev B 84. doi:10.1103/PhysRevB.84.184108.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
Issue Date:
18-Nov-2011
DOI:
10.1103/PhysRevB.84.184108
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.84.184108
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorMurphy, S. T.en
dc.contributor.authorChroneos, Alexanderen
dc.contributor.authorGrimes, R. W.en
dc.contributor.authorJiang, C.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T13:09:31Z-
dc.date.available2014-04-13T13:09:31Z-
dc.date.issued2011-11-18en
dc.identifier.citationMurphy ST, Chroneos A, Grimes RW, Jiang C, Schwingenschlögl U (2011) Phase stability and the arsenic vacancy defect in In_{x}Ga_{1-x}As. Phys Rev B 84. doi:10.1103/PhysRevB.84.184108.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.84.184108en
dc.identifier.urihttp://hdl.handle.net/10754/315769en
dc.description.abstractThe 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.en
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.84.184108en
dc.rightsArchived with thanks to Physical Review Ben
dc.titlePhase stability and the arsenic vacancy defect in InxGa1−xAsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2AZ, United Kingdomen
dc.contributor.institutionMaterials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, United Statesen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorSchwingenschlögl, Udoen
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