| Electronic and magnetic properties of the p-NPNN |
| S. J. Luo; K. L. Yao
|
| 2003
|
| 发表期刊 | Communications in Theoretical Physics
 |
| ISSN | 0253-6102
|
| 卷号 | 40期号:3页码:381-384 |
| 摘要 | In this paper, we study the electronic band structure and the ferromagnetic properties of the organic radical p-NPNN by employing density-functional theory with generalized gradient approximation (GGA) and local-spin density approximation (LSDA). The density of states, the total energy, and the spin magnetic moment are calculated. The calculations reveal that the delta-phase of p-NPNN has a stable ferromagnetic ground state. It is found that an unpaired electron in this compound is localized in a single occupied molecular orbital (SOMO) constituted primarily of pi(*) (NO) orbitals, and the main contribution of the spin magnetic moment comes from the pi(*) (NO) orbitals. By comparison, we find that the GGA is more suitable to describe free radical systems than LSDA. |
| 部门归属 | huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. yanshan univ, dept phys, qinhuangdao 066004, peoples r china. hubei automot ind inst, dept basic sci, shiyan 442002, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;luo, sj (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china
|
| 关键词 | Electronic Structure
Ferromagnetic Properties
Denstiy-functional
Theory
Ferromagnetic Properties
Nitroxide
Molecules
Exchange
Solids
Atoms
|
| URL | 查看原文
|
| WOS记录号 | WOS:000185581800028
|
| 引用统计 |
|
| 文献类型 | 期刊论文
|
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/35948
|
| 专题 | 中国科学院金属研究所
|
推荐引用方式
GB/T 7714 |
S. J. Luo,K. L. Yao. Electronic and magnetic properties of the p-NPNN[J]. Communications in Theoretical Physics,2003,40(3):381-384.
|
| APA |
S. J. Luo,&K. L. Yao.(2003).Electronic and magnetic properties of the p-NPNN.Communications in Theoretical Physics,40(3),381-384.
|
| MLA |
S. J. Luo,et al."Electronic and magnetic properties of the p-NPNN".Communications in Theoretical Physics 40.3(2003):381-384.
|
修改评论