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

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Chinese Physics B 2019年第7期28卷 78-86页

作者： Sami Ullah Lei Wang Jiangxu Li Ronghan Li Xing-Qiu Chen Shenyang Nutionul Laboratory for Materials Science Institute of Metal Research. Chinese Academy ot Sciences Shenyang 110016. China University of Chinese Academy of Sciences Beijing 100049 China School of Materials Science and Engineering University of Science and Technology of Chinn. Shenyang 110016. China

Recently, the non-centrosymmetric wc-type materials(i.e., MoP, ZrTe, TaN, etc) have attracted extensive interest due to the discovery of their topological *** 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 Hf0.92 Se) have been experimentally synthesized to crystallize in the wc-type structure and other four members have never been *** calculations demonstrated that they are all structurally, thermodynamically, and dynamically stable, indicating that all of them should be possibly *** have also derived their elastic constants of single crystalline and their bulk and shear moduli in terms of the *** ***, in similarity to ZrTe, all these compounds have been theoretically derived to be topological *** 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

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