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篇目详细内容 |
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【篇名】 |
First-principle studies on the electronic structure of Fe3O4(110) surface |
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【刊名】 |
Frontiers of Physics in China |
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【刊名缩写】 |
Front. Phys. China |
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【ISSN】 |
1673-3487 |
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【EISSN】 |
1673-3606 |
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【DOI】 |
10.1007/s11467-007-0008-5 |
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【出版社】 |
Higher Education Press and Springer-Verlag |
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【出版年】 |
2007 |
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【卷期】 |
2
卷1期 |
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【页码】 |
76-80
页,共
5
页 |
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【作者】 |
LI Yan-li;
YAO Kai-lun;
LIU Zu-li;
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【关键词】 |
density functional theory; surface; electron density of states; magnetic properties |
【摘要】 |
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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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