南方科技大学知识苑(SUSTech KC): Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)

题名	Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)
作者	Zhang, Wenjun1 ; Wu, Jiansheng2,3,4
通讯作者	Wu, Jiansheng
发表日期	2023-04-01
DOI	10.1088/2053-1591/acc997
发表期刊	MATERIALS RESEARCH EXPRESS 影响因子和分区
EISSN	2053-1591
卷号	10 期号:4
摘要	The group-V transition metal dichalcogenides (TMD) have attracted a lot of research due to their unique structures and rich physical properties. In these materials, charge density waves (CDW) are still the subject worthy of in-depth research despite being a popular issue. Based on first principles, the stacking effect of the T- MX2 (M = Nb, Ta and X = S, Se) CDW phase are comprehensively explored, with the interplay of correlation effect and magnetic order. Without correlation effect, T- MX2 with one specific stacking order (AA_AC_AA) is most structurally stable and leads to a natural band insulator due to interlayer dimerization. In contrast, same materials with the other stacking orders (AA_AB_AA, AA, AB, AC) are metallic phase. In the presence of correlation effect, whether the systems are insulators or metal highly depends on the magnetic order. AA_AC_AA stacking T- MX2 with antiferromagnetic order end up with band insulator. T- MX2 with AA, AB, AC stacking are metal even in the presence of correlation effect, but with magnetic order, they become Mott insulator. The complication is that AA_AB_AA stacking is located at the intersection of the band insulator and Mott insulator. From this article, we can see T-MX2 with different stacking structure with/without correlation effect and magnetic order show different phases. We outline a rich landscape and systematically explain the causes of the insulating characteristic of the CDW phase and emphasizes the critical role of correlation effect and magnetic order, extending the underlying mechanism of metal-insulation transitions that previously relied only on Mott localization as a driving force.
关键词	density functional calculation charge density wave transition metal dichalcogenide stacking effect phase transition
相关链接	[来源记录]
收录类别	SCI ; EI
语种	英语
学校署名	第一 ; 通讯
资助项目	Natural Science Foundation of Guangdong Province["2017B030308003","2019B121203002"] ; Science, Technology and Innovation Commission of Shenzhen Municipality["KYTDPT20181011104202253","JCYJ20170412152620376"]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000970055100001
出版者	IOP Publishing Ltd
EI入藏号	20231714013621
EI主题词	Charge density ; Charge density waves ; Tantalum compounds ; Transition metals
EI分类号	Electric Insulating Materials:413.1 ; Metallurgy and Metallography:531 ; Electricity: Basic Concepts and Phenomena:701.1
来源库	Web of Science
引用统计	被引频次[WOS]：5
成果类型	期刊论文
条目标识符	http://sustech.caswiz.com/handle/2SGJ60CL/536116
专题	理学院_物理系量子科学与工程研究院
作者单位	1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China 2.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn, Shenzhen 518055, Peoples R China 3.Int Quantum Acad, Shenzhen 518048, Peoples R China 4.Guangdong Prov Key Lab Quantum Sci & Engn, Shenzhen 518055, Peoples R China
第一作者单位	物理系
通讯作者单位	量子科学与工程研究院
第一作者的第一单位	物理系
推荐引用方式 GB/T 7714	Zhang, Wenjun,Wu, Jiansheng. Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)[J]. MATERIALS RESEARCH EXPRESS,2023,10(4).
APA	Zhang, Wenjun,&Wu, Jiansheng.(2023).Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se).MATERIALS RESEARCH EXPRESS,10(4).
MLA	Zhang, Wenjun,et al."Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)".MATERIALS RESEARCH EXPRESS 10.4(2023).