中国物理B ›› 2009, Vol. 18 ›› Issue (11): 5008-5014.doi: 10.1088/1674-1056/18/11/065

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The structural and electronic and magnetic properties of SrFeOnn (n=2 2.5): a GGA+U study

吴海平1, 邓开明1, 谭伟石1, 肖传云1, 胡凤兰1, 李群祥2   

  1. (1)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; (2)Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230026, China
  • 收稿日期:2008-12-03 修回日期:2009-01-14 出版日期:2009-11-20 发布日期:2009-11-20
  • 基金资助:
    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).

The structural and electronic and magnetic properties of SrFeOn (n = 2 2.5): a GGA+U study

Wu Hai-Ping(吴海平)a)b), Deng Kai-Ming(邓开明)a)b), Tan Wei-Shi(谭伟石)a)b), Xiao Chuan-Yun(肖传云)a)b), Hu Feng-Lan(胡凤兰)a)b), and Li Qun-Xiang(李群祥)b)   

  1. a 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; b Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230026, China
  • Received:2008-12-03 Revised:2009-01-14 Online:2009-11-20 Published:2009-11-20
  • Supported by:
    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 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.

关键词: band structure, magnetic property, density functional theory

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 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 $\left( d _{z^{2}}\right)^{2}\left( d _{x z}, d _{y z}\right)^{2}\left( d _{x y}\right)^{1}\left( d _{x^{2}-y^{2}}\right)^{1}(S=2)$, unlike the previous prediction of $\left( d _{x z}, d _{y z}\right)^{3}\left( d _{x y}\right)^{1}\left( d _{z^{2}}\right)^{1}\left( d _{x^{2}-y^{2}}\right)^{1}(S=2)$ for SrFeO2, and in the high-spin state of $\left( d _{x y}, d _{x z}, d _{y z}, d _{x^{2}-y^{2}}, d _{z^{2}}\right)^{5}(S=5 / 2)$ for SrFeO2.5.

Key words: band structure, magnetic property, density functional theory

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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71.20.Ps (Other inorganic compounds) 75.50.Ee (Antiferromagnetics) 75.30.Et (Exchange and superexchange interactions)