First-principles study of the stability and the electronic structure of NiO/MgO interface |
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| Affiliation: | 1. School of Science, Hubei University of Automotive Technology, Shiyan 442002, China;2. School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China;3. International Center of Materials Physics, The Chinese Academy of Science, Shenyang 110015, China;1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People''s Republic of China;2. College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, Jilin, People''s Republic of China |
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| Abstract: | First-principles full potential linearized augmented plane wave method (FP-LAPW) based on density functional theory has been performed to study the stability and the electronic structure of NiO/MgO interface. The surface energy, strain energy and the separation energy are calculated and discussed. The results reveal that NiO(0 0 1)/MgO(0 0 1) interface is more stable than NiO(1 1 1)/MgO(1 1 1) interface. Also examined were the electronic structure and the atomic spin magnetic moment of the NiO/MgO interface. It is found that the interface system significantly affects the electronic structure and magnetic properties of the oxide/oxide interface. |
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