First‐principles calculations on the energetics,electronic structures and magnetism of SrFeO2 |
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Authors: | Wen Lai Huang |
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Institution: | State Key Laboratory of Multi‐Phase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, People's Republic of China |
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Abstract: | The electronic and magnetic properties of SrFeO2 with different magnetic configurations have been calculated via the plane‐wave pseudopotential density functional theory method, using the experimental lattice parameters. The results give an antiferromagnetic ground state for SrFeO2 with an absolute magnetic moment agreeing very well with the experimental report. In comparison with the counterparts whose magnetic moments are parallel to the c axis, the structures with spin moments parallel to the a (or b) axis exhibit no observable preference in total energy, but show different density distributions of the Fe 3d and Fe 3d states. The square‐planar crystal field splits the Fe 3d orbitals into a high‐level d, a low d, and intermediate dxy and dxz or dyz components. The exchange splitting is larger than the crystal‐field splitting, resulting in the high‐spin Fe 3d states. Referred to the triplet O2, the O‐vacancy formation energy from SrFeO3 to SrFeO2 has been deduced as well, along with its dependence on the temperature and O2 partial pressure. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009 |
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Keywords: | density functional theory SrFeO2 electronic structure magnetism oxygen vacancy |
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