Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.2192623
DC FieldValue
dc.titleStudy on vacancy formation in ferroelectric PbTiO3 from ab initio
dc.contributor.authorZhang, Z.
dc.contributor.authorWu, P.
dc.contributor.authorLu, L.
dc.contributor.authorShu, C.
dc.date.accessioned2014-10-07T09:11:05Z
dc.date.available2014-10-07T09:11:05Z
dc.date.issued2006-04-03
dc.identifier.citationZhang, Z., Wu, P., Lu, L., Shu, C. (2006-04-03). Study on vacancy formation in ferroelectric PbTiO3 from ab initio. Applied Physics Letters 88 (14) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.2192623
dc.identifier.issn00036951
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/85698
dc.description.abstractFormation energies of possible vacancies under different oxygen partial pressures were studied using an ab initio density functional theory and supercell approach. Under oxygen-rich conditions, lead vacancies are the stable ones throughout the band gap, and their ionization level locates at 0.56 eV from the top of valence band, which may contribute to p -type conduction. Under oxygen-poor conditions, oxygen vacancies are the stable ones at the top of the valence band. It is a deep donor that may not only dilute the acceptor carriers to weaken the p -type conduction but hardly contribute to n -type conduction. © 2006 American Institute of Physics.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1063/1.2192623
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentMECHANICAL ENGINEERING
dc.description.doi10.1063/1.2192623
dc.description.sourcetitleApplied Physics Letters
dc.description.volume88
dc.description.issue14
dc.description.page-
dc.description.codenAPPLA
dc.identifier.isiut000236612000071
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