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)
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 (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.
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)
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 (n = 2 2.5): a GGA+U study 2009 Chin. Phys. B 18 5008
Surface-induced orbital-selective band reconstruction in kagome superconductor CsV3Sb5 Linwei Huai(淮琳崴), Yang Luo(罗洋), Samuel M. L. Teicher, Brenden R. Ortiz, Kaize Wang(王铠泽),Shuting Peng(彭舒婷), Zhiyuan Wei(魏志远), Jianchang Shen(沈建昌), Bingqian Wang(王冰倩), Yu Miao(缪宇),Xiupeng Sun(孙秀鹏), Zhipeng Ou(欧志鹏), Stephen D. Wilson, and Junfeng He(何俊峰). Chin. Phys. B, 2022, 31(5): 057403.
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