Studies on electronic structure and magnetic properties of an organic magnet with metallic Mn2+ and Cu2+ ions | |
Yao, JG; Peng GX(彭光雄)![]() ![]() | |
刊名 | COMMUNICATIONS IN THEORETICAL PHYSICS
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2004 | |
卷号 | 42期号:5页码:798-800 |
关键词 | density-functional theory non purely organic magnet electronic structure ferromagnetic properties |
通讯作者 | Hubei Automot Ind Inst, Dept Basic Sci, Shiyan 442002, Peoples R China ; Chinese Acad Sci, Inst High Energy Phys, Beijing 100039, Peoples R China |
英文摘要 | 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 mu(B), 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 the adjacent C, O, and N atoms along the path linking the atoms Cu and Mn. |
学科主题 | Physics |
类目[WOS] | Physics, Multidisciplinary |
研究领域[WOS] | Physics |
原文出处 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000225674200031 |
内容类型 | 期刊论文 |
源URL | [http://ir.ihep.ac.cn/handle/311005/238513] ![]() |
专题 | 高能物理研究所_理论物理室 |
作者单位 | 中国科学院高能物理研究所 |
推荐引用方式 GB/T 7714 | Yao, JG,Peng GX,Peng, GX. 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. |
APA | Yao, JG,彭光雄,&Peng, GX.(2004).Studies on electronic structure and magnetic properties of an organic magnet with metallic Mn2+ and Cu2+ ions.COMMUNICATIONS IN THEORETICAL PHYSICS,42(5),798-800. |
MLA | Yao, JG,et al."Studies on electronic structure and magnetic properties of an organic magnet with metallic Mn2+ and Cu2+ ions".COMMUNICATIONS IN THEORETICAL PHYSICS 42.5(2004):798-800. |
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