| Studies on Electronic Structure and Magnetic Properties of an Organic Magnet with Metallic Mn^2＋ and Cu^2＋ Ions |
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| 引用本文： | YAOJian-Guo PENGGuang-Xiong. Studies on Electronic Structure and Magnetic Properties of an Organic Magnet with Metallic Mn^2＋ and Cu^2＋ Ions[J]. 理论物理通讯, 2004, 42(5): 798-800 |
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| 作者姓名： | YAOJian-Guo PENGGuang-Xiong |
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| 作者单位： | [1]DepartmentofBasicSciences,HubeiAutomotiveIndustriesInstitute,Shiyan442002,China [2]InstituteofHighEnergyPhysics,theChineseAcademyofSciences,Beijing100039,China |
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| 摘 要： | The electronic structure and the magnetic properties of the non-pure organic ferromagnetic compound MnCu(pbaOH)(H2O)3 with pbaOH=2-hydroxy-1, 3-propylenebis (oxamato) are studied by using the density-functional theory with local-spin-density approximation. The density of states, total energy, and the spin magnetic moment are calculated. The calculations reveal that the compound MnCu(pbaOH)(H2O)3 has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is 2.208 μa, and the spin magnetic moment is mainly from Mn ionand Cu ion. An antiferromagnetic order is expected and the antiferromagnetic exchange interaction of d-electrons of Cu and Mn passes through the antiferromagnetic interaction between the adjacent O, 0, and N atoms along the path linking the atoms Cu and Mn.
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| 关 键 词： | 密度函数 不纯有机磁铁 电子结构 铁磁体性质 |
| 收稿时间： | 2003-12-19 |
Studies on Electronic Structure and Magnetic Properties of an Organic Magnet with Metallic Mn2+ and Cu2+Ions |
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| YAO Jian-Guo and PENG Guang-Xiong. Studies on Electronic Structure and Magnetic Properties of an Organic Magnet with Metallic Mn2+ and Cu2+Ions[J]. Communications in Theoretical Physics, 2004, 42(5): 798-800 |
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| Authors: | YAO Jian-Guo and PENG Guang-Xiong |
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| Affiliation: | 1. Department of Basic Sciences, Hubei Automotive Industries Institute, Shiyan 442002, China;2. Institute of High Energy Physics, the Chinese Academy ofSciences, Beijing 100039, China |
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| Abstract: | The electronic structure and the magnetic properties of the non-pure organic ferromagnetic compound MnCu(pbaOH)(H2O)3 with pbaOH = 2-hydroxy-1, 3-propylenebis (oxamato) are studied by using the density-functional theory with local-spin-density approximation. The density of states, total energy, and the spin magnetic moment are calculated. The calculations reveal that the compound MnCu(pbaOH)(H20)3 has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is 2.208 μB, and the spin magnetic moment is mainly from Mn ion and Cu ion. An antiferromagnetic order is expected and the antiferromagnetic exchange interaction of d-electrons of Cu and Mn passes through the antiferromagnetic interaction between theadjacent C, O, and N atoms along the path linking the atoms Cu and Mn. |
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| Keywords: | density-functional theory non purely organic magnet electronic structure ferromagnetic properties |
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