title: Vacancy-induced magnetism in BaTiO3(001) thin films based on density functional theory.
abstract: The origin of magnetism induced by vacancies on BaTiO(3)(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 TiO(2)-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.
authors.affiliation: School of Physics and Microelectronics Science, Hunan University, Changsha 410082, Hunan, China.
authors.forename: Dan
authors.initials: D
authors.lastname: Cao
authors.forename: Meng-Qiu
authors.initials: MQ
authors.lastname: Cai
authors.forename: Wang-Yu
authors.initials: WY
authors.lastname: Hu
authors.forename: Ping
authors.initials: P
authors.lastname: Yu
authors.forename: Hai-Tao
authors.initials: HT
authors.lastname: Huang