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First-principle studies on the electronic structure of Fe3O4(110) surface |
| LI Yan-li1, LIU Zu-li1, YAO Kai-lun2 |
| 1.Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China; 2.Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China; International Center of Materials Physics, Chinese Academy of Sciences, Shenyang 110015, China |
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Abstract The first-principle was employed to study the six possible models for the Fe3O4 (110) surface, namely the AB-terminated surface (AB model), the AB-terminated with FeA vacancy (AB-FeA vac model), the AB-terminated with FeB vacancy (AB-FeB vac model), the B-terminated surface (B model), the B-terminated surface with FeB vacancy (B-FeB vac model) and the B-terminated surface with O vacancy (B-O vac model). The stability, the electronic structure and the magnetic properties of the six surface models were also calculated. The results predict that the B-O vac model is more stable than other types of surface models. The half-metallic property remain in the AB and B models, while the other four surface models exhibit metallic properties. At the same time, the AB, AB-FeA vac, AB-FeB vac, B and the B-FeB vac models have ferrimagnetic properties, while the B-O vac model has antiferromagnetic property.
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Issue Date: 05 March 2007
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