| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic and magnetic properties of BiFeO3 with intrinsic defects：First-principles prediction |
| Yang Rui-Peng (杨瑞鹏)a, Lin Si-Xian (林思贤)a, Fang Xiao-Gong (方潇功)a, Qin Ming-Hui (秦明辉)a, Gao Xing-Sen (高兴森)a, Zeng Min (曾敏)a, Liu Jun-Ming (刘俊明)b |
a Institute for Advanced Materials, South China Normal University, Guangzhou 510006, China;
b Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China |
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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.
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Received: 31 October 2013
Revised: 03 December 2013
Accepted manuscript online:
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PACS:
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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71.55.-i
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(Impurity and defect levels)
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77.22.-d
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(Dielectric properties of solids and liquids)
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75.10.-b
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(General theory and models of magnetic ordering)
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| 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: zengmin@scnu.edu.cn
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Cite this article:
Yang Rui-Peng (杨瑞鹏), Lin Si-Xian (林思贤), Fang Xiao-Gong (方潇功), Qin Ming-Hui (秦明辉), Gao Xing-Sen (高兴森), Zeng Min (曾敏), Liu Jun-Ming (刘俊明) Electronic and magnetic properties of BiFeO3 with intrinsic defects：First-principles prediction 2014 Chin. Phys. B 23 067102
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