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  • Title: Vacancy-induced magnetism in BaTiO3(001) thin films based on density functional theory.
    Author: Cao D, Cai MQ, Hu WY, Yu P, Huang HT.
    Journal: Phys Chem Chem Phys; 2011 Mar 14; 13(10):4738-45. PubMed ID: 21279212.
    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.
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