Please use this identifier to cite or link to this item:
http://hdl.handle.net/10397/3269
DC Field | Value | Language |
---|---|---|
dc.contributor | Department of Applied Physics | - |
dc.contributor | Department of Electronic and Information Engineering | - |
dc.contributor | Materials Research Centre | - |
dc.creator | Wang, H | - |
dc.creator | Huang, H | - |
dc.creator | Lu, W | - |
dc.creator | Chan, HLW | - |
dc.creator | Wang, B | - |
dc.creator | Woo, CH | - |
dc.date.accessioned | 2014-12-11T08:23:07Z | - |
dc.date.available | 2014-12-11T08:23:07Z | - |
dc.identifier.issn | 0021-8979 | - |
dc.identifier.uri | http://hdl.handle.net/10397/3269 | - |
dc.language.iso | en | en_US |
dc.publisher | American Institute of Physics | en_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.subject | Berry phase | en_US |
dc.subject | Bismuth compounds | en_US |
dc.subject | Bonds (chemical) | en_US |
dc.subject | Density functional theory | en_US |
dc.subject | Dielectric polarisation | en_US |
dc.subject | Energy gap | en_US |
dc.subject | Semiconductor materials | en_US |
dc.subject | Zinc compounds | en_US |
dc.title | Theoretical prediction on the structural, electronic, and polarization properties of tetragonal Bi₂ZnTiO₆ | en_US |
dc.type | Journal/Magazine Article | en_US |
dc.description.otherinformation | Author name used in this publication: C. H. Woo | en_US |
dc.identifier.spage | 1 | - |
dc.identifier.epage | 8 | - |
dc.identifier.volume | 105 | - |
dc.identifier.issue | 5 | - |
dc.identifier.doi | 10.1063/1.3086628 | - |
dcterms.abstract | We 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.accessRights | open access | en_US |
dcterms.bibliographicCitation | Journal of applied physics, 1 Mar. 2009, v. 105, no. 5, 053713, p. 1-8 | - |
dcterms.isPartOf | Journal of applied physics | - |
dcterms.issued | 2009-03-01 | - |
dc.identifier.isi | WOS:000264156300054 | - |
dc.identifier.scopus | 2-s2.0-62549086114 | - |
dc.identifier.eissn | 1089-7550 | - |
dc.identifier.rosgroupid | r41724 | - |
dc.description.ros | 2008-2009 > Academic research: refereed > Publication in refereed journal | - |
dc.description.oa | Version of Record | en_US |
dc.identifier.FolderNumber | OA_IR/PIRA | en_US |
dc.description.pubStatus | Published | en_US |
dc.description.oaCategory | VoR allowed | en_US |
Appears in Collections: | Journal/Magazine Article |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
JApplPhys_105_053713.pdf | 1.28 MB | Adobe PDF | View/Open |
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