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Water adsorption induced in-plane domain switching on BaTiO3 surface
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. University of Science and Technology Beijing, China.
2015 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 118, no 9, 094104Article in journal (Refereed) Published
Abstract [en]

In this study, the influences of the adsorption of water molecules on the changes in the atomic and electric structures of BaTiO3 surface were investigated using ab initio calculation. Water molecules are molecularly and dissociatively adsorbed on the BaTiO3 surface, which makes electrons transfer from water molecules to the BaTiO3 surface. The redistribution of electrons in the BaTiO3 surface layers weakens the Ba-O interactions and strengthens the Ti-O interactions, so that the Ti atom shifts in TiO2 plane, i.e., an in-plane domain switching. The adsorption of water molecules on BaTiO3 surfaces also results in a reduction in the surface rumpling.

Place, publisher, year, edition, pages
[Li, X.; Bai, Y.; Wang, B. C.; Su, Y. J.] Univ Sci & Technol Beijing, Key Lab Environm Fracture MOE, Ctr Corros & Protect, Beijing 100083, Peoples R China. [Wang, B. C.] Royal Inst Technol, Dept Mat & Engn, Multiscale Mat Modelling Grp, SE-10044 Stockholm, Sweden., 2015. Vol. 118, no 9, 094104
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-174225DOI: 10.1063/1.4930035ISI: 000360926500016ScopusID: 2-s2.0-84940990111OAI: diva2:861358

QC 20151016

Available from: 2015-10-16 Created: 2015-10-02 Last updated: 2015-10-16Bibliographically approved

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