| Fe／Mo（110）的电磁性质：第一性原理研究 |
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| 引用本文： | 曾永志,郑培安.Fe／Mo（110）的电磁性质：第一性原理研究[J].宁德师专学报(自然科学版),2008,20(4):348-353. |
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| 作者姓名： | 曾永志 郑培安 |
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| 作者单位： | 福州大学物理与信息工程学院,福建,福州,350108 |
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| 基金项目： | 福州大学人才基金
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| 摘 要： | 应用自旋极化的第一性原理对在Mo（110）衬底上生长Fe薄膜进行系统研究．计算结果表明：紧邻界面的Mo原子层向外驰豫，而Fe原子层则表现向内驰豫．Fe／Mo（110）系统的键合表现为各向异性，在平行于Mo（110）表面方向，各个原子之间都表现为金属键，而在垂至于Mo（110）表面方向，Fe原子之间、Fe原子和Mo原子之间却表现为金属键．Fe／Mo薄膜中，Fe原子的磁矩大于体材料Fe原子的磁矩，以铁磁方式排列，并且在紧邻界面的Mo原子诱导出少量的磁矩，这些磁矩与Fe原子以反铁磁的方式排列．
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| 关 键 词： | 原子层(ML) 金属键 共价键 磁矩 |
Electronic and magnetic properties of Fe/Mo(110): study of the first principle |
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| ZENG Yong-zhi,ZHENG Pei-an.Electronic and magnetic properties of Fe/Mo(110): study of the first principle[J].Journal of Ningde Teachers College(Natural Science),2008,20(4):348-353. |
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| Authors: | ZENG Yong-zhi ZHENG Pei-an |
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| Institution: | ZENG Yong - zhi, ZHENG Pei - an ( CoUege of Physics and Information Engineering, Fuzhou University, Fuzhou Fujian 350108, China) |
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| Abstract: | A systematic study based on the first principle calculation within local spin polarized is applied to Fe growth on Mo(110) substrate.The calculation shows that the Mo atom layer on vicinal interface shows outward relaxation,while the Fe atom layers show inward relaxation.The bonding of the Fe/Mo(110) system exhibits anisotropy.Bonds on the plane parallel to the Mo(110) surface show a character of metal bonding,while Fe-Fe and Fe-Mo bonds on the plane vertical to the Mo(110) surface show a character of strong covalent bonding.The magnetic moment of Fe atoms shows greater than that in bulk Fe and arranges ferromagnetic manner.A little amount of magnetic moment is induced in Mo atoms on vicinal interface which arranges antiferromagnetic manner to Fe atoms. |
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| Keywords: | atom layer(ML) metallic bond covalent bond magnetic moment |
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