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Chin. Phys. B, 2014, Vol. 23(6): 067102    DOI: 10.1088/1674-1056/23/6/067102

Electronic and magnetic properties of BiFeO3 with intrinsic defects:First-principles prediction

Yang Rui-Penga, Lin Si-Xiana, Fang Xiao-Gonga, Qin Ming-Huia, Gao Xing-Sena, Zeng Mina, Liu Jun-Mingb
a Institute for Advanced Materials, South China Normal University, Guangzhou 510006, China;
b Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China
Abstract  The electronic structure, magnetism, and dielectric functions of BiFeO3 with intrinsic vacancies, including Bi-, Fe-, and O-vacancies (denoted as VFe, VBi, and VO, respectively) are investigated using the first-principles density functional theory plus U calculations. It is revealed that the structural distortions associated with those vacancies impose significant influences on the total density of state and magnetic behaviors. The existence of VBi favors the excitation of the O2p state into the band gap at 0.4 eV, while the O2p and Fe3d orbitals are co-excited into the band gap around 0.45 eV in VFe. Consequently, a giant net magnetic moment of 1.96 uB is generated in VFe, and a relatively small moment of 0.13 uB is induced in VBi, whereas VO seems magnetically inactive. The giant magnetic moment generated in VFe originates from the suppression of the spatially modulated antiferromagnetic spin structure. Furthermore, VFe and VBi have strong influences on dielectric function, and induce some strong peaks to occur in the lower energy level. In contrast, VO has a small effect.
Keywords:  BiFeO3      vacancies      magnetization      dielectric functions     
Received:  31 October 2013      Published:  15 June 2014
PACS:  71.20.-b (Electron density of states and band structure of crystalline solids)  
  71.55.-i (Impurity and defect levels)  
  77.22.-d (Dielectric properties of solids and liquids)  
  75.10.-b (General theory and models of magnetic ordering)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51101063, 51072061, and 51172067) and the Natural Science Foundation of Guangdong Province, China (Grant No. S2011040003205).
Corresponding Authors:  Zeng Min     E-mail:

Cite this article: 

Yang Rui-Peng, Lin Si-Xian, Fang Xiao-Gong, Qin Ming-Hui, Gao Xing-Sen, Zeng Min, Liu Jun-Ming Electronic and magnetic properties of BiFeO3 with intrinsic defects:First-principles prediction 2014 Chin. Phys. B 23 067102

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