Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method
文献类型：期刊论文
| 作者 | Zhao, Jing1,2; Zhang, Hanxing1,2; Niu, Caoping1,2; Zhang, Jie1,2; Zeng, Zhi1,2; Wang, Xianlong1,2
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2021-10-07 |
| 卷号 | 125 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.1c06568 |
| 通讯作者 | Wang, Xianlong(xlwang@theory.issp.ac.cn) |
| 英文摘要 | The structural, electronic, and magnetic properties of MnF2 under high pressure and high temperature are investigated based on the first-principles methods combined with the quasiharmonic approximation and structure-search method. The obtained results using different exchange-correlation functionals lead to a band gap between 7.3 and 10 eV for rutile-type MnF2. The band gap of rutile-type MnF2 varies very slightly with pressure, giving rise to comparable pressure coefficients with the reported materials with the smallest pressure coefficient, such as diamond and SiC. At room temperature, the phase-transition sequence of rutile-type (P4(2)/mnm) -> SrI2-type (Pbca) -> cotunnite-type (Pnma) can be found, and temperature will strongly affect phase-transition behaviors, which may result in the reported experimental discrepancies about high-pressure phases. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; AB-INITIO ; RUTILE-TYPE ; CRYSTAL-STRUCTURES ; PHASE-TRANSITIONS ; SEMICONDUCTORS ; BAND ; GAP ; ANTIFERROMAGNETISM ; POLYMORPHISM |
| 资助项目 | NSFC[U2030114] ; Science Challenge Project[TZ2016001] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000707043000042 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | NSFC ; Science Challenge Project |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/125607]  |
| 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 | Zhao, Jing,Zhang, Hanxing,Niu, Caoping,et al. Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2021,125. |
| APA | Zhao, Jing,Zhang, Hanxing,Niu, Caoping,Zhang, Jie,Zeng, Zhi,&Wang, Xianlong.(2021).Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method.JOURNAL OF PHYSICAL CHEMISTRY C,125. |
| MLA | Zhao, Jing,et al."Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method".JOURNAL OF PHYSICAL CHEMISTRY C 125(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。