| Unique Magnetic Moment and Electronic Properties for Fe（MgO）n（n=1-8） Clusters： First-Principles Calculations |
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| 引用本文： | 葛桂贤,井群,杨增强,罗有华.Unique Magnetic Moment and Electronic Properties for Fe（MgO）n（n=1-8） Clusters： First-Principles Calculations[J].中国物理快报,2009,26(8):98-101. |
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| 作者姓名： | 葛桂贤 井群 杨增强 罗有华 |
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| 作者单位： | [1]Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Xinjiang 832003 [2]School of Science, East China University of Science and Technology, Shanghai 200237- [3]Institute for Theoretical Physics, Henan University, Kaifeng 475001 |
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| 摘 要： | The geometries and electronic properties of Fe（MgO）n are systematically investigated by the density functional theory. The results show that the doped Fe atom is prone to bond with the O atom, and Fe almost does not disturb the frame of （MgO）n. The second-order energy difference, the fragmentation energies and the electron amnities show that Fe（MgO）4 and Fe（MgO）6 possess relatively higher stabilities. The HOMO-LUMO gaps of Fe（MgO）n decrease obviously as compared with （MgO）n. Almost equal unpaired electrons of the 3d state of the Fe atom in Fe（MgO）n result in a nearly equal magnetic moment of Fe（MgO）n.
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| 关 键 词： | 铁电性能 氧化镁 第一原理计算 磁矩 团簇 密度泛函理论 电子性能 几何构型 |
| 收稿时间： | 2009-1-26 |
Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n=1-8) Clusters: First-Principles Calculations |
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| GE Gui-Xian,JING Qun,YANG Zeng-Qiang,LUO You-Hua.Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n=1-8) Clusters: First-Principles Calculations[J].Chinese Physics Letters,2009,26(8):98-101. |
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| Authors: | GE Gui-Xian JING Qun YANG Zeng-Qiang LUO You-Hua |
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| Institution: | Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Xinjiang 832003School of Science, East China University of Science and Technology, Shanghai 200237Institute for Theoretical Physics, Henan University, Kaifeng 475001 |
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| Abstract: | The geometries and electronic properties of Fe(MgO)n are systematically investigated by the density functional theory. The results show that the doped Fe atom is prone to bond with the O atom, and Fe almost does not disturb the frame of (MgO)n. The second-order energy difference, the fragmentation energies and the electron affinities show that Fe(MgO)4 and Fe(MgO)6 possess relatively higher stabilities. The HOMO-LUMO gaps of Fe(MgO)n decrease obviously as compared with (MgO)n. Almost equal unpaired electrons of the 3d state of the Fe atom in Fe(MgO)n result in a nearly equal magnetic moment of Fe(MgO)n. |
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| Keywords: | 31 15 A- 36 40 Cg |
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