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| 论文编号: |
122214O120120252 |
| 第一作者所在部门: |
908组 |
| 中文论文题目: |
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| 英文论文题目: |
Fe3O4 surface electronic structures and stability from GGA+U
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| 论文题目英文: |
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| 作者: |
于小虎
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| 论文出处: |
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| 刊物名称: |
Surface Science
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| 年: |
2012
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| 卷: |
606 |
| 期: |
9 |
| 页: |
872-879 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
1.994
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| 摘要: |
The electronic structures, stabilities and magnetic properties of the Fe3O4(111), (110) and (001) surfaces
have been computed at the level of density functional theory by including the Hubbard parameter (U) for
describing the on-site Coulomb interaction of iron 3d electrons. Among the six Fe3O4(111) terminations,
the Fetet1 (exposing tetrahedral coordinated iron) and Feoct2 (exposing octahedral coordinated iron) termina-
tions are more stable and have metallic character. For the Fe3O4(110) surface, strong surface distortion has
been found; the A-layer termination (exposing tetrahedral coordinated iron) has metallic character, while
the B-layer termination (exposing tetrahedral and octahedral coordinated iron) has half-metal character.
For the Fe3O4(001) surface, both A-layer (exposing tetrahedral coordinated iron) and B-layer (exposing octa-
hedral coordinated iron) terminations have half-metal character. The surface stability of (111)>(001)>(110)
on the basis of the computed surface energies agrees well with the experimental ？ndings, and explains
reasonably the observed diversity and complexity of the experiments. |
| 英文摘要: |
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| 外单位作者单位: |
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| 备注: |
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