Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.jallcom.2006.01.142
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dc.titleAb initio study of formations of neutral vacancies in ferroelectric PbTiO3 at different oxygen atmospheres
dc.contributor.authorZhang, Z.
dc.contributor.authorWu, P.
dc.contributor.authorLu, L.
dc.contributor.authorShu, C.
dc.date.accessioned2014-10-07T09:00:52Z
dc.date.available2014-10-07T09:00:52Z
dc.date.issued2008-01-31
dc.identifier.citationZhang, Z., Wu, P., Lu, L., Shu, C. (2008-01-31). Ab initio study of formations of neutral vacancies in ferroelectric PbTiO3 at different oxygen atmospheres. Journal of Alloys and Compounds 449 (1-2) : 362-365. ScholarBank@NUS Repository. https://doi.org/10.1016/j.jallcom.2006.01.142
dc.identifier.issn09258388
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/84837
dc.description.abstractFormation energies of possible neutral vacancies under different thermo-chemistry conditions were studied using an ab initio DFT and supercell approach. Under oxygen rich conditions, lead vacancies are ready to form due to its lowest formation energy. On the other hand, under oxygen poor conditions, oxygen vacancies become more dominant than lead vacancies. Our ab initio simulation shows the vacancies of oxygen bonded with Ti in z direction are readier to form than those of oxygen bonded with Ti in x and y directions, thus affecting the ferroelectricity of the crystal. The formation of titanium vacancies is found to be difficult under all the conditions. The results predicted by the model well agree with experimental results. © 2006 Elsevier B.V. All rights reserved.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.jallcom.2006.01.142
dc.sourceScopus
dc.subjectComputer simulations
dc.subjectFerroelectrics
dc.subjectVacancy information
dc.typeArticle
dc.contributor.departmentMECHANICAL ENGINEERING
dc.description.doi10.1016/j.jallcom.2006.01.142
dc.description.sourcetitleJournal of Alloys and Compounds
dc.description.volume449
dc.description.issue1-2
dc.description.page362-365
dc.description.codenJALCE
dc.identifier.isiut000252737500083
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