文献类型：期刊文献

英文题名：Multi-loop node line states in ternary MgSrSi-type crystals

作者：Lian, Jinling[1];Yu, Lixian[1];Liang, Qi-Feng[1];Zhou, Jian[2,3];Yu, Rui[4];Weng, Hongming[5,6,7]

机构：[1]Shaoxing Univ, Dept Phys, Shaoxing 312000, Peoples R China;[2]Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China;[3]Nanjing Univ, Dept Mat Sci & Engn, Nanjing 210093, Jiangsu, Peoples R China;[4]Wuhan Univ, Sch Phys & Technol, Wuhan 430072, Hubei, Peoples R China;[5]Chinese Acad Sci, Bijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China;[6]Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China;[7]Songshan Lake Mat Lab, Dongguan 523808, Guangdong, Peoples R China

年份：2019

卷号：5

期号：1

外文期刊名：NPJ COMPUTATIONAL MATERIALS

收录：SCI-EXPANDED(收录号：WOS:000456624900001)、、EI(收录号：20201608455850)、Scopus(收录号：2-s2.0-85060497910)、WOS

基金：The work is supported by National Natural Science Foundation of China (NSFC) (Grants No. 11574215, No. 11575116, No. 11274359, and No. 11422428). H. M. W is also supported by the National 973 program of China (Grants No. 2018YFA0305700 and No. 2013CB921700), and the "Strategic Priority Research Program (B)" of the Chinese Academy of Sciences (Grant No. XDB07020100). The calculations in this work were performed on the supercomputers of Shanghai supercomputer Center and of the high performance computing center of Nanjing University.

语种：英文

外文关键词：Calculations - Electronic structure - Topology

外文摘要：Node line band-touchings protected by mirror symmetry (named as m-NLs), the product of inversion and time reversal symmetry S = PT (named as s-NLs), or nonsymmorphic symmetry are nontrivial topological objects of topological semimetals in the Brillouin Zone. In this work, we screened a family of MgSrSi-type crystals using first principles calculations, and discovered that more than 70 members are node-line semimetals. A new type of multi-loop structure was found in AsRhTi that a s-NL touches robustly with a m-NL at some "nexus point", and in the meanwhile a second m-NL crosses with the s-NL to form a Hopf-link. Unlike the previously proposed Hopf-link formed by two s-NLs or two m-NLs, a Hopf-link formed by a s-NL and a m-NL requires a minimal three-band model to characterize its essential electronic structure. The associated topological surface states on different surfaces of AsRhTi crystal were also obtained. Even more complicated and exotic multi-loop structure of NLs were predicted in AsFeNb and PNiNb. Our work may shed light on search for exotic multi-loop node-line semimetals in real materials.