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Title: Water adsorption induced in-plane domain switching on BaTiO{sub 3} surface

In this study, the influences of the adsorption of water molecules on the changes in the atomic and electric structures of BaTiO{sub 3} surface were investigated using ab initio calculation. Water molecules are molecularly and dissociatively adsorbed on the BaTiO{sub 3} surface, which makes electrons transfer from water molecules to the BaTiO{sub 3} surface. The redistribution of electrons in the BaTiO{sub 3} surface layers weakens the Ba-O interactions and strengthens the Ti-O interactions, so that the Ti atom shifts in TiO{sub 2} plane, i.e., an in-plane domain switching. The adsorption of water molecules on BaTiO{sub 3} surfaces also results in a reduction in the surface rumpling.
Authors:
; ;  [1] ;  [1] ;  [2]
  1. Corrosion and Protection Center, Key Laboratory for Environmental Fracture (MOE), University of Science and Technology Beijing, Beijing 100083 (China)
  2. (Sweden)
Publication Date:
OSTI Identifier:
22494825
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; BARIUM COMPOUNDS; ELECTRON TRANSFER; ELECTRONS; INTERACTIONS; MOLECULES; OXYGEN; SURFACES; TITANATES; TITANIUM; TITANIUM OXIDES; WATER