Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation

doi:10.1088/1674-1056/28/7/077105

IMR OpenIR

	Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation
	Ullah, Sami 1,2; Wang, Lei 1,3; Li, Jiangxu 1,3; Li, Ronghan 1,3; Chen, Xing-Qiu 1
通讯作者	Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2019-07-01
发表期刊	CHINESE PHYSICS B
ISSN	1674-1056
卷号	28 期号:7 页码:9
摘要	Recently, the non-centrosymmetric WC-type materials (i.e., MoP, ZrTe, TaN, etc) have attracted extensive interest due to the discovery of their topological properties. By means of the first-principles calculations, here we have investigated the structural, thermodynamic, elastic, and electronic properties of the WC-type MX compounds (TiS, TiSe, TiTe, ZrS, ZrSe, ZrTe, HfS, HfSe, and HfTe). Among these nine compounds, five of them (TiS, ZrS, ZrSe0.9, ZrTe, and Hf0.92Se) have been experimentally synthesized to crystallize in the WC-type structure and other four members have never been reported. Our calculations demonstrated that they are all structurally, thermodynamically, and dynamically stable, indicating that all of them should be possibly synthesized. We have also derived their elastic constants of single crystalline and their bulk and shear moduli in terms of the R. Hill approximations. Furthermore, in similarity to ZrTe, all these compounds have been theoretically derived to be topological semimetals. Whereas TiS is unique because of the coexistence of the Dirac nodal lines (DNLs) and sixfold degenerate nodal points (sixfold DNPs), the other eight members are revealed to exhibit coexisted Weyl nodes (WPs) and triply degenerate nodal points (TDNPs). Their electronic and topological properties have been further discussed.
关键词	topological semimetals WC-type materials MX family elastic properties
资助者	National Natural Science Foundation of China
DOI	10.1088/1674-1056/28/7/077105
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51671193]
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000476911900003
出版者	IOP PUBLISHING LTD
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/134595
专题	中国科学院金属研究所
通讯作者	Chen, Xing-Qiu
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Ullah, Sami,Wang, Lei,Li, Jiangxu,et al. Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation[J]. CHINESE PHYSICS B,2019,28(7):9.
APA	Ullah, Sami,Wang, Lei,Li, Jiangxu,Li, Ronghan,&Chen, Xing-Qiu.(2019).Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation.CHINESE PHYSICS B,28(7),9.
MLA	Ullah, Sami,et al."Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation".CHINESE PHYSICS B 28.7(2019):9.