Evolution of crystal structures and electronic properties for TiS2 at high pressure

doi:10.1016/j.jallcom.2018.05.065

	Evolution of crystal structures and electronic properties for TiS2 at high pressure
	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
	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
内容类型	期刊论文
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.