Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS3
文献类型：期刊论文
| 作者 | Zhang, Hanxing1,2; Niu, Caoping1,2; Zhang, Jie1,2; Zou, Liangjian1,2 ; Zeng, Zhi1,2; Wang, Xianlong1,2
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| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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| 出版日期 | 2021-04-28 |
| 卷号 | 23 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/d0cp04917d |
| 通讯作者 | Wang, Xianlong(xlwang@theory.issp.ac.cn) |
| 英文摘要 | Spin-crossover combined with metal-insulator transition and superconductivity has been found in 2D transition-metal phosphorous trichalcogenides when tuning them by high pressure. Simulation of such intriguing spin-crossover behaviors is crucial to understanding the mechanism. The Hubbard U correction is widely used to describe the strong on-site Coulomb interaction in the d electrons of transition-metal compounds, while the U values are sensitive to the crystal field and spin state varying greatly with pressure. In this work, we show that taking MnPS3 as an example and based on a uniform parameter set, the hybrid functional calculations give a spin-crossover pressure of 35 GPa consistent with experimental observation (30 GPa), which is less than half of the existing reported value (63 GPa) using the Hubbard U correction. Notably, we find a spin-crossover induced transition from an antiferromagnetic semiconductor with monoclinic stacking-order to a ferromagnetic semiconductor with rhombohedral stacking-order, and the ferromagnetism originates from the partially occupied t(2g) orbitals. Different from previous understanding, the Mott metal-insulator transition of MnPS3 does not occur simultaneously with the spin-crossover but in a pressurized low-spin phase. |
| WOS关键词 | CRYSTAL ; TRANSITION ; MAGNETISM ; COLLAPSE |
| 资助项目 | NSFC[11674329] ; Science Challenge Project[TZ2016001] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000645404700049 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | NSFC ; Science Challenge Project |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/122245]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Wang, Xianlong |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Hanxing,Niu, Caoping,Zhang, Jie,et al. Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS3[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021,23. |
| APA | Zhang, Hanxing,Niu, Caoping,Zhang, Jie,Zou, Liangjian,Zeng, Zhi,&Wang, Xianlong.(2021).Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS3.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,23. |
| MLA | Zhang, Hanxing,et al."Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS3".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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