First-principles study for vacancy-induced magnetism in nonmagnetic ferroelectric BaTiO3

D. Cao; M. Q. Cai; Yue Zheng; W. Y. Hu

doi:10.1039/B908058A

First-principles study for vacancy-induced magnetism in nonmagnetic ferroelectric BaTiO₃

D. Cao,^a M. Q. Cai,*^acd Yue Zheng*^bc and W. Y. Hu^a

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* Corresponding authors

^a School of Physics and Microelectronics science, Hunan university, Changsha 410082, Hunan, China

^b State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics Science & Engineering, Zhongshan University, Guangzhou 510275, Guangdong, P. R. China

^c Department of Electronic and Information Engineering, The Hong Kong Polytechnic University, Hong Kong SAR, People’s Republic of China

^d State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, China

Abstract

The possibilities of vacancy-induced magnetism in perovskite BaTiO₃ are investigated by first-principles calculations. Calculated results show that both titanium and oxygen vacancies could induce magnetism, but the barium vacancy did not induce magnetism. New and interesting magnetic properties of half-metallic magnetism are found in BaTiO₃ induced by the Ti-vacancy. Based on the density of states and the spin charge density distribution of BaTiO₃, we discuss the different origins of magnetism induced by the partial spin-polarized O 2p states around Ti vacancies and the partially filled d-states Ti around the oxygen vacancies. The discrepancy between the magnetic moments in the cubic phase and the tetragonal phase is due to anisotropic spin polarization induced by structure distortions. Our calculations would enable exploring magneto-electric coupling in nonmagnetic ferroelectric oxides.

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https://doi.org/10.1039/B908058A

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Paper

Submitted

22 Apr 2009

Accepted

27 Aug 2009

First published

22 Sep 2009

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Phys. Chem. Chem. Phys., 2009,11, 10934-10938

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First-principles study for vacancy-induced magnetism in nonmagnetic ferroelectric BaTiO₃

D. Cao, M. Q. Cai, Y. Zheng and W. Y. Hu, Phys. Chem. Chem. Phys., 2009, 11, 10934 DOI: 10.1039/B908058A

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Physical Chemistry Chemical Physics

First-principles study for vacancy-induced magnetism in nonmagnetic ferroelectric BaTiO₃

Abstract

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First-principles study for vacancy-induced magnetism in nonmagnetic ferroelectric BaTiO₃

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