First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N (FeFeIII)-Fe-II(dto)(3) (dto = C2O2S2) | |
L. Zhu ; K. L. Yao ; Z. L. Liu | |
刊名 | Physics Letters A |
2007 | |
卷号 | 363期号:5-6页码:482-486 |
关键词 | FP-LAPW electronic structure spin delocalization transfer phase-transition manganese(ii) complex 1d |
ISSN号 | 0375-9601 |
中文摘要 | The first principles within the full potential linearized augmented plane wave (FP-LAPW) method with the self-interaction corrected (SIC) GGA + U approach were applied to study the compound Of (n-C3H7)(4)N[(FeFeIII)-Fe-II(dto)(3)] (dto = C2O2S2). The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a ferromagnetic interaction between the Fe-III (S = 1/2) and Fe-II (S = 2) ions arising from the bridging dithiooxalato molecule. The spin magnetic moment mainly comes from the Fe-III (S = 1/2) and Fe-II (S = 2) ions with little contribution from 0, S, and C anion. By analysis of the band structure, we find that the compound has metallic property. (c) 2006 Elsevier B.V. All rights reserved. |
原文出处 | |
公开日期 | 2012-04-13 |
内容类型 | 期刊论文 |
源URL | [http://ir.imr.ac.cn/handle/321006/34106] |
专题 | 金属研究所_中国科学院金属研究所 |
推荐引用方式 GB/T 7714 | L. Zhu,K. L. Yao,Z. L. Liu. First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N (FeFeIII)-Fe-II(dto)(3) (dto = C2O2S2)[J]. Physics Letters A,2007,363(5-6):482-486. |
APA | L. Zhu,K. L. Yao,&Z. L. Liu.(2007).First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N (FeFeIII)-Fe-II(dto)(3) (dto = C2O2S2).Physics Letters A,363(5-6),482-486. |
MLA | L. Zhu,et al."First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N (FeFeIII)-Fe-II(dto)(3) (dto = C2O2S2)".Physics Letters A 363.5-6(2007):482-486. |
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