Geometric and Electronic Properties of SrCoO2.5: An LSDA+U Study
WU Hai-Ping1,2, DENG Kai-Ming1,2, HU Feng-Lan1,2, TAN Wei-Shi1,2, TANG Chun-Mei1,2, LI Qun-Xiang2
1Key Laboratory of Soft Chemistry and Functional Materials, Ministry of Education, and Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 2100142Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230026
Geometric and Electronic Properties of SrCoO2.5: An LSDA+U Study
WU Hai-Ping1,2, DENG Kai-Ming1,2, HU Feng-Lan1,2, TAN Wei-Shi1,2, TANG Chun-Mei1,2, LI Qun-Xiang2
1Key Laboratory of Soft Chemistry and Functional Materials, Ministry of Education, and Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 2100142Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230026
摘要The geometric and electronic properties of SrCoO2.5 have been studied using the local-spin density approximation together with the Hubbard method. The geometric optimization shows that the energy of a unit supercell for SrCoO2.5 with the space group Pnma is at least 1.37eV lower than the others, so we infer that the Pnma structure is the ground state of SrCoO2.5 at low temperature. The electronic band structure calculations demonstrate that the paramagnetic ordering SrCoO2.5 at high temperature has the character of an indirect band gap semi-conductor, while the antiferromagnetic ordering SrCoO2.5 at low temperature has the character of a conductor. The magnetism calculation shows that the magnetic moment of Co is 2.96μB, comparable with the experimental measurement at the liquid nitrogen temperature, i.e. 3.30±0.5μB.
Abstract：The geometric and electronic properties of SrCoO2.5 have been studied using the local-spin density approximation together with the Hubbard method. The geometric optimization shows that the energy of a unit supercell for SrCoO2.5 with the space group Pnma is at least 1.37eV lower than the others, so we infer that the Pnma structure is the ground state of SrCoO2.5 at low temperature. The electronic band structure calculations demonstrate that the paramagnetic ordering SrCoO2.5 at high temperature has the character of an indirect band gap semi-conductor, while the antiferromagnetic ordering SrCoO2.5 at low temperature has the character of a conductor. The magnetism calculation shows that the magnetic moment of Co is 2.96μB, comparable with the experimental measurement at the liquid nitrogen temperature, i.e. 3.30±0.5μB.
(Theory of crystal structure, crystal symmetry; calculations and modeling)
引用本文:
WU Hai-Ping;DENG Kai-Ming;HU Feng-Lan;TAN Wei-Shi;TANG Chun-Mei;LI Qun-Xiang. Geometric and Electronic Properties of SrCoO2.5: An LSDA+U Study[J]. 中国物理快报, 2009, 26(1): 17105-017105.
WU Hai-Ping, DENG Kai-Ming, HU Feng-Lan, TAN Wei-Shi, TANG Chun-Mei, LI Qun-Xiang. Geometric and Electronic Properties of SrCoO2.5: An LSDA+U Study. Chin. Phys. Lett., 2009, 26(1): 17105-017105.
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2009, Vol. 26 
