Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/27377
Title: Vacancy-induced magnetism in BaTiO3(001) thin films based on density functional theory
Authors: Cao, D
Cai, MQ
Hu, WY
Yu, P
Huang, HT 
Issue Date: 2011
Publisher: Royal Society of Chemistry
Source: Physical chemistry chemical physics, 2011, v. 13, no. 10, p. 4738-4745 How to cite?
Journal: Physical chemistry chemical physics 
Abstract: The origin of magnetism induced by vacancies on BaTiO3(001) surfaces is investigated systematically by first-principles calculations within density-functional theory. The calculated results show that O vacancy is responsible for the magnetism of the BaO-terminated surface and the magnetism of the TiO2-terminated surface is induced by Ti vacancy. For the BaO-terminated surface, the magnetism mainly arises from the unpaired electrons that are localized in the O vacancy basin. In contrast, for the TiO 2-terminated surface, the magnetism mainly originates from the partially occupied O-2p states of the first nearest neighbor O atoms surrounding the Ti vacancy. These results suggest the possibility of implementing magneto-electric coupling in conventional ferroelectric materials.
URI: http://hdl.handle.net/10397/27377
ISSN: 1463-9076
EISSN: 1463-9084
DOI: 10.1039/c0cp02424d
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