Evolution of crystal structures and electronic properties for TiS2 at high pressure
文献类型：期刊论文
| 作者 | Shen, BJ; Tian, J; Zou, YG; Wang, XY; Zhou, D; Xu, Y; Bai LG(白利刚); Bai, LG |
| 刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| 出版日期 | 2018 |
| 卷号 | 757页码:448-454 |
| 关键词 | Phase transition Crystal structures Electronic properties High pressure |
| ISSN号 | 0925-8388 |
| DOI | 10.1016/j.jallcom.2018.05.065 |
| 文献子类 | Article |
| 英文摘要 | Using the swarm structure searching technique in combination with density functional theory, we have extensively investigated the crystal structures of TiS2 in a wide pressure range. Our prediction identifies the hexagonal close packed cadmium iodide structure with P-3m1 symmetry is most stable at ambient conditions. An orthorhombic structure with Immm space group is predicted to be energetically much superior to previously proposed orthorhombic cotunnite-type phase in the pressure range from 9.5 to 52.1 GPa, and then I4/mmm is the thermodynamically stable structure above 52.1 GPa. Our calculated results of phonon dispersions have confirmed the dynamical stability of the current predicted Immm and I4/mmm phases. The theoretical electronic band structures and Fermi surfaces reveal pressure-induced electronic topological transitions in P-3m1 and I4/mmm phases, while it is absent in Immm structure. (C) 2018 Elsevier B.V. All rights reserved. |
| 电子版国际标准刊号 | 1873-4669 |
| WOS关键词 | CUBIC PHASE SNSE ; THERMOELECTRIC PROPERTIES ; STRUCTURE PREDICTION ; OPTICAL-PROPERTIES ; 1ST-PRINCIPLES ; TRANSITION ; CALYPSO ; DEVICES ; SNTE |
| WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000433609100052 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/286069]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Shen, BJ,Tian, J,Zou, YG,et al. Evolution of crystal structures and electronic properties for TiS2 at high pressure[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2018,757:448-454. |
| APA | Shen, BJ.,Tian, J.,Zou, YG.,Wang, XY.,Zhou, D.,...&Bai, LG.(2018).Evolution of crystal structures and electronic properties for TiS2 at high pressure.JOURNAL OF ALLOYS AND COMPOUNDS,757,448-454. |
| MLA | Shen, BJ,et al."Evolution of crystal structures and electronic properties for TiS2 at high pressure".JOURNAL OF ALLOYS AND COMPOUNDS 757(2018):448-454. |
入库方式： OAI收割
来源：高能物理研究所
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