Special quasirandom structures for binary/ternary group IV random alloys

Handle URI:
http://hdl.handle.net/10754/561484
Title:
Special quasirandom structures for binary/ternary group IV random alloys
Authors:
Chroneos, Alexander I.; Jiang, Chao; Grimes, Robin W.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Simulation of defect interactions in binary/ternary group IV semiconductor alloys at the density functional theory level is difficult due to the random distribution of the constituent atoms. The special quasirandom structures approach is a computationally efficient way to describe the random nature. We systematically study the efficacy of the methodology and generate a number of special quasirandom cells for future use. In order to demonstrate the applicability of the technique, the electronic structures of E centers in Si1-xGex and Si1-x -yGexSny alloys are discussed for a range of nearest neighbor environments. © 2010 Elsevier B.V. All rights reserved.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
Jun-2010
DOI:
10.1016/j.cplett.2010.04.068
Type:
Article
ISSN:
00092614
Sponsors:
We thank Z.Y. Zhu for helpful discussions. This publication was based on work supported in part by King Abdullah University of Science and Technology (KAUST). C.J. acknowledges support from the Shenghua Professorship Foundation of Central South University. Computing resources were provided by the HPC facility of Imperial College London; in this regard we particularly thank Simon Burbidge.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorChroneos, Alexander I.en
dc.contributor.authorJiang, Chaoen
dc.contributor.authorGrimes, Robin W.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-02T09:12:31Zen
dc.date.available2015-08-02T09:12:31Zen
dc.date.issued2010-06en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2010.04.068en
dc.identifier.urihttp://hdl.handle.net/10754/561484en
dc.description.abstractSimulation of defect interactions in binary/ternary group IV semiconductor alloys at the density functional theory level is difficult due to the random distribution of the constituent atoms. The special quasirandom structures approach is a computationally efficient way to describe the random nature. We systematically study the efficacy of the methodology and generate a number of special quasirandom cells for future use. In order to demonstrate the applicability of the technique, the electronic structures of E centers in Si1-xGex and Si1-x -yGexSny alloys are discussed for a range of nearest neighbor environments. © 2010 Elsevier B.V. All rights reserved.en
dc.description.sponsorshipWe thank Z.Y. Zhu for helpful discussions. This publication was based on work supported in part by King Abdullah University of Science and Technology (KAUST). C.J. acknowledges support from the Shenghua Professorship Foundation of Central South University. Computing resources were provided by the HPC facility of Imperial College London; in this regard we particularly thank Simon Burbidge.en
dc.publisherElsevier BVen
dc.titleSpecial quasirandom structures for binary/ternary group IV random alloysen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalChemical Physics Lettersen
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2BP, United Kingdomen
dc.contributor.institutionState Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, Chinaen
kaust.authorSchwingenschlögl, Udoen
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