Structural, electronic and magnetic properties of TlFeSe2 under high pressure
文献类型：期刊论文
| 作者 | Zhang, Hanxing1,2; Zhao, Jing1,2; Niu, Caoping1,2; Zou, Liangjian1,2 ; Zeng, Zhi1,2; Wang, Xianlong1,2
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| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2021-10-13 |
| 卷号 | 33 |
| 关键词 | ternary metal selenide first-principles calculation high-pressure phases spin crossover negative charge transfer metal-insulator transition |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/1361-648X/ac16ac |
| 通讯作者 | Wang, Xianlong(xlwang@theory.issp.ac.cn) |
| 英文摘要 | The high-pressure (HP) properties of TlFeSe2 are investigated based on the first-principles calculations combined with structure-searching method. The low-pressure C2/m phase will transform into the orthorhombic Pnma phase at 2 GPa, with 8% volume collapse, the insulator-metal transition and the bicollinear antiferromagnetic-to-nonmagnetic spin-crossover. At pressure higher than 8 GPa, the HP C2/m phase will become the ground state. Both Pnma phase and HP C2/m phase are constituted by one-dimensional chains of edge-sharing FeSe5 tetragonal pyramids. Pressuring decrease the Se-Se bond length giving rise to the transition from [Se-2](3-) to [Se-2](2-). Negative charge transfer causes the Fe2+ with similar to 2 mu (B) magnetic moment at ambient pressure and the nonmagnetic Fe1.5+ at higher pressure. The Fermi surfaces of HP phases are also discussed. |
| WOS关键词 | NEUTRON-DIFFRACTION ; CRYSTAL-STRUCTURE ; SUPERCONDUCTIVITY ; IRON ; ALLOYS |
| 资助项目 | NSFC[U2030114] ; Science Challenge Project[TZ2016001] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000681461600001 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | NSFC ; Science Challenge Project |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/123084]  |
| 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,Zhao, Jing,Niu, Caoping,et al. Structural, electronic and magnetic properties of TlFeSe2 under high pressure[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2021,33. |
| APA | Zhang, Hanxing,Zhao, Jing,Niu, Caoping,Zou, Liangjian,Zeng, Zhi,&Wang, Xianlong.(2021).Structural, electronic and magnetic properties of TlFeSe2 under high pressure.JOURNAL OF PHYSICS-CONDENSED MATTER,33. |
| MLA | Zhang, Hanxing,et al."Structural, electronic and magnetic properties of TlFeSe2 under high pressure".JOURNAL OF PHYSICS-CONDENSED MATTER 33(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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