Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.2192623
Title: Study on vacancy formation in ferroelectric PbTiO3 from ab initio
Authors: Zhang, Z. 
Wu, P.
Lu, L. 
Shu, C. 
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
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