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The evolution of polarization inside ultrathin PbTiO3 films: a theoretical study
Xue, Y. B.; Chen, D.; Wang, Y. J.; Tang, Y. L.; Zhu, Y. L.; Ma, X. L.; dchen@imr.ac.cn; xlma@imr.ac.cn
2015
Source PublicationPHILOSOPHICAL MAGAZINE
ISSN1478-6435
Volume95Issue:19Pages:2067-2077
AbstractHow to control the material properties by manipulating the unitcell thickness is crucial for applications of ferroelectric ultrathin films. To understand the polarization behaviour of ultrathin PbTiO3 (PTO) films grown on SrTiO3 (STO) substrate, we have systematically explored the strength and direction of polarization in each unitcell layer, using density functional theory combined with Born effective charge method. Strikingly, we find that the polar state of ultrathin PTO films is a composite result depending not only on thickness but also on boundary condition, initial polarization direction, etc. Besides, we also studied the surface effect on the polarization in the thicker PTO films for comparison with the ultrathin ones, which suggests that the surface effect is basically confined in a small range (3-5 unitcells thick at surface region) no matter what kinds of surface terminations and polarization directions.
description.department[xue, y. b. ; chen, d. ; wang, y. j. ; tang, y. l. ; zhu, y. l. ; ma, x. l.] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china
KeywordUltrathin Films First-principles Calculation Polarization
Funding OrganizationNational Natural Science Foundation of China [51231007, 51171190, 51371176, 51401212]; National Basic Research Program of China [2014CB921002]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/75194
Collection中国科学院金属研究所
Corresponding Authordchen@imr.ac.cn; xlma@imr.ac.cn
Recommended Citation
GB/T 7714
Xue, Y. B.,Chen, D.,Wang, Y. J.,et al. The evolution of polarization inside ultrathin PbTiO3 films: a theoretical study[J]. PHILOSOPHICAL MAGAZINE,2015,95(19):2067-2077.
APA Xue, Y. B..,Chen, D..,Wang, Y. J..,Tang, Y. L..,Zhu, Y. L..,...&xlma@imr.ac.cn.(2015).The evolution of polarization inside ultrathin PbTiO3 films: a theoretical study.PHILOSOPHICAL MAGAZINE,95(19),2067-2077.
MLA Xue, Y. B.,et al."The evolution of polarization inside ultrathin PbTiO3 films: a theoretical study".PHILOSOPHICAL MAGAZINE 95.19(2015):2067-2077.
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