Magnetic moment and spin state transition on rare monovalent iron ion in nitridoferrate Ca6Li0.5Fe0.5Te2N3.
文献类型：期刊论文
| 作者 | Yan, Xun-Wang; Huang, Zhongbing; Zhang, Chunfang; Gao, Miao; Chen, Lei; Zhong, Guohua; Lin, Hai-Qing |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY C
 |
| 出版日期 | 2017 |
| 文献子类 | 期刊论文 |
| 英文摘要 | By first principles simulation, we studied the magnetic properties of Ca-6(Li0.5Fe0.5) Te2N3 including the spin moment, orbital moment, and pressure-driven spin state transition of Fe ion from the high-spin (S = 3/2) to the low-spin (S = 1/2) state. Our spin-polarized calculations have correctly revealed that Ca-6(Li0.5Fe0.5) Te2N3 is a magnetic semiconductor with a band gap of 0.49 eV. The spin moment around the Fe ion with a 3d(7) configuration is 3.0 mu B, and the orbital moment is 0.15 mu B, which is contrary to the large orbital moment suggested by experiment. With increasing pressure, a high-spin to low-spin state transition with an Fe moment collapse from 3 mB to 1 mB occurs at 18 GPa, accompanied by a semiconductor to metal transition. The underlying mechanism is explained in terms of the interplay between the crystal field and the electron population of the Fe 3d orbitals. |
| URL标识 | 查看原文 |
| 语种 | 英语 |
| 源URL | [http://ir.siat.ac.cn:8080/handle/172644/11603]  |
| 专题 | 深圳先进技术研究院_集成所 |
| 作者单位 | JOURNAL OF MATERIALS CHEMISTRY C |
| 推荐引用方式 GB/T 7714 | Yan, Xun-Wang,Huang, Zhongbing,Zhang, Chunfang,et al. Magnetic moment and spin state transition on rare monovalent iron ion in nitridoferrate Ca6Li0.5Fe0.5Te2N3.[J]. JOURNAL OF MATERIALS CHEMISTRY C,2017. |
| APA | Yan, Xun-Wang.,Huang, Zhongbing.,Zhang, Chunfang.,Gao, Miao.,Chen, Lei.,...&Lin, Hai-Qing.(2017).Magnetic moment and spin state transition on rare monovalent iron ion in nitridoferrate Ca6Li0.5Fe0.5Te2N3..JOURNAL OF MATERIALS CHEMISTRY C. |
| MLA | Yan, Xun-Wang,et al."Magnetic moment and spin state transition on rare monovalent iron ion in nitridoferrate Ca6Li0.5Fe0.5Te2N3.".JOURNAL OF MATERIALS CHEMISTRY C (2017). |
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来源：深圳先进技术研究院
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