Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/3269
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dc.contributorDepartment of Applied Physics-
dc.contributorDepartment of Electronic and Information Engineering-
dc.contributorMaterials Research Centre-
dc.creatorWang, H-
dc.creatorHuang, H-
dc.creatorLu, W-
dc.creatorChan, HLW-
dc.creatorWang, B-
dc.creatorWoo, CH-
dc.date.accessioned2014-12-11T08:23:07Z-
dc.date.available2014-12-11T08:23:07Z-
dc.identifier.issn0021-8979-
dc.identifier.urihttp://hdl.handle.net/10397/3269-
dc.language.isoenen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rights© 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in H. Wang et al., J. Appl. Phys. 105, 053713 (2009) and may be found at http://jap.aip.org/resource/1/japiau/v105/i5/p053713_s1.en_US
dc.subjectBerry phaseen_US
dc.subjectBismuth compoundsen_US
dc.subjectBonds (chemical)en_US
dc.subjectDensity functional theoryen_US
dc.subjectDielectric polarisationen_US
dc.subjectEnergy gapen_US
dc.subjectSemiconductor materialsen_US
dc.subjectZinc compoundsen_US
dc.titleTheoretical prediction on the structural, electronic, and polarization properties of tetragonal Bi₂ZnTiO₆en_US
dc.typeJournal/Magazine Articleen_US
dc.description.otherinformationAuthor name used in this publication: C. H. Wooen_US
dc.identifier.spage1-
dc.identifier.epage8-
dc.identifier.volume105-
dc.identifier.issue5-
dc.identifier.doi10.1063/1.3086628-
dcterms.abstractWe present first-principles investigations on the structural, electronic, and polarization properties of Bi₂ZnTiO₆ using density-functional theory within the generalized gradient approximation. The theoretical structure we obtained confirms the extra large tetragonality observed by experiment. The materials exhibit a semiconductor behavior with an indirect band gap determined by the occupied O 2p and unoccupied Bi 6p states. There are strong hybridization effects between Bi–O ions, as well as Ti–O and Zn–O ones. The resulting covalent bondings, having a PbTiO₃-type two-dimensional character, strengthen each other and favor the coupling between the tetragonal distortion of unit cell and the off-center displacement of A and B-site cations and O anions due to the existence of Zn, and result in the large tetragonality of this compound. Berry-phase calculation gives the polarization as high as 122 μC/cm².-
dcterms.accessRightsopen accessen_US
dcterms.bibliographicCitationJournal of applied physics, 1 Mar. 2009, v. 105, no. 5, 053713, p. 1-8-
dcterms.isPartOfJournal of applied physics-
dcterms.issued2009-03-01-
dc.identifier.isiWOS:000264156300054-
dc.identifier.scopus2-s2.0-62549086114-
dc.identifier.eissn1089-7550-
dc.identifier.rosgroupidr41724-
dc.description.ros2008-2009 > Academic research: refereed > Publication in refereed journal-
dc.description.oaVersion of Recorden_US
dc.identifier.FolderNumberOA_IR/PIRAen_US
dc.description.pubStatusPublisheden_US
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