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dc.contributor.authorZhao, H.
dc.contributor.authorZhang, Feiwu
dc.contributor.authorGuo, X.
dc.contributor.authorZhang, Q.
dc.contributor.authorLiu, T.
dc.date.accessioned2017-01-30T15:34:51Z
dc.date.available2017-01-30T15:34:51Z
dc.date.created2010-10-31T20:02:49Z
dc.date.issued2010
dc.identifier.citationZhao, Hua and Zhang, Feiwu and Guo, Xiaofeng and Zhang, Qiren and Liu, Tingyu. 2010. Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom. Journal of Physics and Chemistry of Solids. 71 (12): pp. 1639-1643.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/47659
dc.identifier.doi10.1016/j.jpcs.2010.08.013
dc.description.abstract

The electronic structures of the perfect BaMoO4 and BaMoO4 crystals containing an interstitial oxygenatom situated at an appropriate position with the total energy being the lowest are studied within the framework of the density functional theory with the lattice structure optimized. The calculated results reveal that the interstitial oxygen atom situated at two different interstitial sites would combine with formal lattice oxygen ions forming molecular ions in two different ways, and the interstitial oxygenatom would cause visible range absorption band peaked at about 320nm.

dc.publisherElsevier Science Limited
dc.subjectAbinitio calculations
dc.subjectElectronicstructure
dc.subjectDefects
dc.titleAb initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom
dc.typeJournal Article
dcterms.source.volume71
dcterms.source.startPage1639
dcterms.source.endPage1643
dcterms.source.issn00223697
dcterms.source.titleJournal of Physics and Chemistry of Solids
curtin.note

The link to the journal’s home page is http://www.elsevier.com/wps/find/journaldescription.cws_home/229/description#description. Copyright © 2010 Elsevier B.V. All rights reserved

curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusOpen access
curtin.facultyNanochemistry Research Institute (NRI)
curtin.facultyFaculty of Science and Engineering


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