First-principles study of CoO films on MnO (1 1 1): Stability and interfacial structure |
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Authors: | K.L. Yao H.M. Huang Z.L. Liu |
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Affiliation: | a Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, PR China b International Center of Materials Physics, The Chinese Academy of Science, Shenyang 110015, PR China |
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Abstract: | Based on the generalized gradient approximation, full potential linearized augmented plane-wave (FP-LAPW) calculations have been performed to study the stability and the interfacial structure of CoO/MnO (1 1 1). The surface energy, the strain energy and the binding energy are calculated and discussed. The calculations revealed that the CoO/MnO (1 1 1) is a stable interface structure. Also examined were the electronic properties and the atomic spin magnetic moments of the interface. It was found that the interface exhibited half-metallic property and the atomic magnetic moments were obviously weakened at the interface for metal atoms compared with the corresponding magnetic moments in bulk material. |
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Keywords: | 79.60.Jv 71.20.&minus b 75.70.Cn 68.47.Gh |
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