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|Title:||Study on vacancy formation in ferroelectric PbTiO3 from ab initio||Authors:||Zhang, Z.
|Issue Date:||3-Apr-2006||Citation:||Zhang, 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||Abstract:||Formation 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.||Source Title:||Applied Physics Letters||URI:||http://scholarbank.nus.edu.sg/handle/10635/85698||ISSN:||00036951||DOI:||10.1063/1.2192623|
|Appears in Collections:||Staff Publications|
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