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Chin. Phys. B, 2009, Vol. 18(11): 5008-5014    DOI: 10.1088/1674-1056/18/11/065
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

The structural and electronic and magnetic properties of SrFeOn (= 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)
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
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 (= 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.
Keywords:  band structure      magnetic property      density functional theory  
Received:  03 December 2008      Revised:  14 January 2009      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.20.Ps (Other inorganic compounds)  
  75.25.+z  
  75.50.Ee (Antiferromagnetics)  
  75.30.Et (Exchange and superexchange interactions)  
Fund: 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).

Cite this article: 

Wu Hai-Ping(吴海平)a)b), Deng Kai-Ming(邓开明)a)b)y, Tan Wei-Shi(谭伟石), Xiao Chuan-Yun(肖传云), Hu Feng-Lan(胡凤兰), and Li Qun-Xiang(李群祥) The structural and electronic and magnetic properties of SrFeOn (= 2 2.5): a GGA+U study 2009 Chin. Phys. B 18 5008

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