First-principle calculation on the electronic structure of the molecule-based ferromagnet Co P(CN)(2) (2) and M N(CN)(2) (2) (M = Co, Ni) | |
L. Zhu ; K. L. Yao ; Z. L. Liu | |
刊名 | Chemical Physics Letters
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2006 | |
卷号 | 424期号:1-3页码:209-213 |
关键词 | organic ferromagnets magnetic-materials dicyanamide anion |
ISSN号 | 0009-2614 |
中文摘要 | We have investigated the electronic and the magnetic properties of the molecule-based magnet M[P(CN)(2)](2) and M[N(CN)(2)](2) (M = Co, Ni) using the full potential linearized augmented plane wave (FP-LAPW) method. The relative stability of the ground state, the density of states and the electronic band structure were examined. The total energy calculations reveal that the ferromagnetic phase is a stable ground state for Co[P(CN)(2)](2) and M[N(CN)(2)](2) (M = Co, Ni). It is noteworthy that we predict the compounds Co[P(CN)(2)](2) and Co[N(CN)(2)](2) are ferromagnetic indirect semiconductor with a small band gap of 0.22 and 0.28 eV, respectively. (c) 2006 Elsevier B.V. All rights reserved. |
原文出处 | |
公开日期 | 2012-04-14 |
内容类型 | 期刊论文 |
源URL | [http://ir.imr.ac.cn/handle/321006/34775] ![]() |
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-principle calculation on the electronic structure of the molecule-based ferromagnet Co P(CN)(2) (2) and M N(CN)(2) (2) (M = Co, Ni)[J]. Chemical Physics Letters,2006,424(1-3):209-213. |
APA | L. Zhu,K. L. Yao,&Z. L. Liu.(2006).First-principle calculation on the electronic structure of the molecule-based ferromagnet Co P(CN)(2) (2) and M N(CN)(2) (2) (M = Co, Ni).Chemical Physics Letters,424(1-3),209-213. |
MLA | L. Zhu,et al."First-principle calculation on the electronic structure of the molecule-based ferromagnet Co P(CN)(2) (2) and M N(CN)(2) (2) (M = Co, Ni)".Chemical Physics Letters 424.1-3(2006):209-213. |
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