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Chinese Physics B
Chin. Phys. B, 2019, Vol. 28(7): 077105    DOI: 10.1088/1674-1056/28/7/077105
Special Issue: SPECIAL TOPIC — Topological semimetals
SPECIAL TOPIC—Topological semimetals Prev   Next  

Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation
Sami Ullah1,2, Lei Wang(王磊)1,3, Jiangxu Li(李江旭)1,3, Ronghan Li(李荣汉)1,3, Xing-Qiu Chen(陈星秋)1
1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
2 University of Chinese Academy of Sciences, Beijing 100049, China;
3 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China
Abstract  

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.
Keywords:  topological semimetals      WC-type materials      MX family      elastic properties  
Received:  09 March 2019      Revised:  12 May 2019      Accepted manuscript online: 
PACS:  71.20.-b (Electron density of states and band structure of crystalline solids)  
  71.55.Ak (Metals, semimetals, and alloys)  
  62.20.-x (Mechanical properties of solids)  
Fund: 

Project supported by the National Natural Science Foundation of China (Grant No. 51671193). All calculations have been performed on the high-performance computational cluster in the Shenyang National University Science and Technology Park.
Corresponding Authors:  Xing-Qiu Chen     E-mail:  xingqiu.chen@imr.ac.cn

Cite this article: 

Sami Ullah, Lei Wang(王磊), Jiangxu Li(李江旭), Ronghan Li(李荣汉), Xing-Qiu Chen(陈星秋) Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation 2019 Chin. Phys. B 28 077105

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