| The structural,electronic, and magnetic properties of SrFeOn（n=2 and 2.5）： a GGA＋U study |
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| 引用本文： | 吴海平,邓开明,谭伟石,肖传云,胡凤兰,李群祥.The structural,electronic, and magnetic properties of SrFeOn（n=2 and 2.5）： a GGA＋U study[J].中国物理 B,2009,18(11):5008-5014. |
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| 作者姓名： | 吴海平 邓开明 谭伟石 肖传云 胡凤兰 李群祥 |
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| 作者单位： | Key Laboratory of Soft Chemistry and Functional
Materials, Ministry of Education, and Department of Applied
Physics, Nanjing University of Science and Technology, Nanjing
210014, China;Laboratory of Bond Selective Chemistry, University of
Science and Tec;Key Laboratory of Soft Chemistry and Functional
Materials, Ministry of Education, and Department of Applied
Physics, Nanjing University of Science and Technology, Nanjing
210014, China;Laboratory of Bond Selective Chemistry, University of
Science and Tec;Key Laboratory of Soft Chemistry and Functional
Materials, Ministry of Education, and Department of Applied
Physics, Nanjing University of Science and Technology, Nanjing
210014, China;Laboratory of Bond Selective Chemistry, University of
Science and Tec;Key Laboratory of Soft Chemistry and Functional
Materials, Ministry of Education, and Department of Applied
Physics, Nanjing University of Science and Technology, Nanjing
210014, China;Laboratory of Bond Selective Chemistry, University of
Science and Tec;Key Laboratory of Soft Chemistry and Functional
Materials, Ministry of Education, and Department of Applied
Physics, Nanjing University of Science and Technology, Nanjing
210014, China;Laboratory of Bond Selective Chemistry, University of
Science and Tec;Laboratory of Bond Selective Chemistry, University of
Science and Technology of China, Hefei 230026, China |
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| 基金项目： | Project supported by the National
Natural Science Foundation of China (Grant Nos 10174039 and
10747139), the Natural Science Foundation of Jiangsu Province of
China (Grant No BK2006204), and the Scientific Research Development
Foundation of Nanjing University of Science and Technology of China
(Grant No AB96249). |
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| 摘 要： | Using density-functional calculations within the generalized gradient approximation (GGA)+U framework,we investigate the structural,electronic,and magnetic properties of the ground states of SrFeOn (n = 2 and 2.5).The magnetism calculations show that the ground states of both SrFeO2 and SrFeO2.5 have G type antiferromagnetic ordering,with indirect band gaps of 0.89 and 0.79 eV,respectively.The electronic structure calculations demonstrate that Fe cations are in the high-spin state of (dz2 )2(dxz,dyz)2(dxy)1(dx2 y2 )1(S = 2),unlike the previous prediction of (dxz,dyz)3(dxy)1(dz2 )1(dx2 y2 )1(S = 2) for SrFeO2,and in the high-spin state of (dxy,dxz,dyz,dx2 y2 ,dz2 )5(S = 5/2) for SrFeO2.5.
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| 关 键 词： | band structure magnetic property density functional theory |
| 收稿时间： | 2008-12-03 |
The structural and electronic and magnetic properties of SrFeOnn (n=2 2.5): a GGA+U study |
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| Wu Hai-Ping,Deng Kai-Ming,Tan Wei-Shi,Xiao Chuan-Yun,Hu Feng-Lan and Li Qun-Xiang.The structural and electronic and magnetic properties of SrFeOnn (n=2 2.5): a GGA+U study[J].Chinese Physics B,2009,18(11):5008-5014. |
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| Authors: | Wu Hai-Ping Deng Kai-Ming Tan Wei-Shi Xiao Chuan-Yun Hu Feng-Lan and Li Qun-Xiang |
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| Institution: | Key Laboratory of Soft Chemistry and Functional
Materials, Ministry of Education, and Department of Applied
Physics, Nanjing University of Science and Technology, Nanjing
210014, China;Laboratory of Bond Selective Chemistry, University of
Science and Tec; Laboratory of Bond Selective Chemistry, University of
Science and Technology of China, Hefei 230026, China |
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| Abstract: | Using density-functional calculations within the
generalized gradient approximation (GGA)+U framework, we
investigate the structural, electronic, and magnetic properties of
the ground states of SrFeOn (n=2 and 2.5). The magnetism
calculations show that the ground states of both SrFeO2 and
SrFeO_2.5 have G type antiferromagnetic ordering, with indirect
band gaps of 0.89 and 0.79~eV, respectively. The electronic
structure calculations demonstrate that Fe cations are in the
high-spin state of
(d_z2)2(d_xz,d_yz)2(d_xy)1(d_x2-y2)1(S=2),
unlike the previous prediction of
(d_xz,d_yz)3(d_xy)1(d_z2)1(d_x2-y2)1(S=2)
for SrFeO2, and in the high-spin state of
(d_xy,d_xz,d_yz,d_x2-y2,d_z2)^5(S=5/2)
for SrFeO_2.5. |
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| Keywords: | band structure magnetic property density functional
theory |
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