Ab initio study of formations of neutral vacancies in ferroelectric PbTiO3 at different oxygen atmospheres

Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.jallcom.2006.01.142

Title:	Ab initio study of formations of neutral vacancies in ferroelectric PbTiO3 at different oxygen atmospheres
Authors:	Zhang, Z. Wu, P. Lu, L. Shu, C.
Keywords:	Computer simulations Ferroelectrics Vacancy information
Issue Date:	31-Jan-2008
Citation:	Zhang, 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
Abstract:	Formation 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.
Source Title:	Journal of Alloys and Compounds
URI:	http://scholarbank.nus.edu.sg/handle/10635/84837
ISSN:	09258388
DOI:	10.1016/j.jallcom.2006.01.142
Appears in Collections:	Staff Publications

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