Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure
文献类型：期刊论文
| 作者 | Zhao, Jing1,2; Zhang, Hanxing1,2; Niu, Caoping1,2; Wang, Xianlong1,2
|
| 刊名 | MATERIALS
 |
| 出版日期 | 2022-02-01 |
| 卷号 | 15 |
| 关键词 | high pressure first-principles method phase transition spin crossover MnSe |
| DOI | 10.3390/ma15031109 |
| 通讯作者 | Wang, Xianlong(xlwang@theory.issp.ac.cn) |
| 英文摘要 | Properties of pressurized MnSe were investigated based on the first-principles methods using exchange-correlation functionals of the local density approximation (generalized gradient approximation) with and without the Hubbard U correction. Our results show that the Hubbard U (U = 4 eV) correction is necessary to correctly describe the phase transition behaviors of MnSe. We found that at the static condition, phase transitions from the low-temperature phase with a NiAs-type structure (P6(3)/mmc) to the P4/nmm phase at 50.5 GPa and further to the Pnma phase at 81 GPa are observed. However, if the transition starts from the room-temperature phase with a NaCl-type structure (Fm-3m), the transition-sequences and -pressures will be different, indicating that temperature can strongly affect the phase transition behaviors of MnSe. Furthermore, we found that pressure-induced negative charge transfer will promote spin crossover. The calculated superconducting properties of the Pnma phase indicate that it may be an unconventional superconductor. |
| WOS关键词 | LARGE-VOLUME COLLAPSE ; DENSITY-OF-STATES ; SPIN-CROSSOVER ; TRANSITION ; PSEUDOPOTENTIALS ; TEMPERATURE |
| 资助项目 | NSFC[U2030114] ; NSFC[TZ2016001] ; Chinese Academy of Sciences ; Hefei Advanced Computing Center |
| WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000754908400001 |
| 出版者 | MDPI |
| 资助机构 | NSFC ; Chinese Academy of Sciences ; Hefei Advanced Computing Center |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/127615]  |
| 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, HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Jing,Zhang, Hanxing,Niu, Caoping,et al. Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure[J]. MATERIALS,2022,15. |
| APA | Zhao, Jing,Zhang, Hanxing,Niu, Caoping,&Wang, Xianlong.(2022).Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure.MATERIALS,15. |
| MLA | Zhao, Jing,et al."Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure".MATERIALS 15(2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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