Based on irreducible representations(or symmetry eigenvalues) and compatibility relations(CR), a material can be predicted to be a topological/trivial insulator(satisfying CR) or a topological semimetal(violating CR)....Based on irreducible representations(or symmetry eigenvalues) and compatibility relations(CR), a material can be predicted to be a topological/trivial insulator(satisfying CR) or a topological semimetal(violating CR). However, Weyl semimetals(WSMs) usually go beyond this symmetry-based strategy. In other words, Weyl nodes could emerge in a material, no matter if its occupied bands satisfy CR, or if the symmetry indicators are zero. In this work, we propose a new topological invariant v for the systems with S4 symmetry(i.e., the improper rotation S_(4)(≡IC_(4z)) is a proper fourfold rotation(C_(4z)) followed by inversion(I)), which can be used to diagnose the WSM phase. Moreover, v can be easily computed through the onedimensional Wilson-loop technique. By applying this method to the high-throughput screening in our first-principles calculations, we predict a lot of WSMs in both nonmagnetic and magnetic compounds.Various interesting properties(e.g., magnetic frustration effects, superconductivity and spin-glass order,etc.) are found in predicted WSMs, which provide realistic platforms for future experimental study of the interplay between Weyl fermions and other exotic states.展开更多
基金supported by the National Natural Science Foundation of China (11974395,11674369, and 11925408)the Strategic Priority Research Program of Chinese Academy of Sciences (CAS XDB33000000)+2 种基金the Center for Materials Genomesupport from the National Key Research and Development Program of China (2016YFA0300600, 2016YFA0302400, and 2018YFA0305700)the K. C. Wong Education Foundation (GJTD-2018-01)。
文摘Based on irreducible representations(or symmetry eigenvalues) and compatibility relations(CR), a material can be predicted to be a topological/trivial insulator(satisfying CR) or a topological semimetal(violating CR). However, Weyl semimetals(WSMs) usually go beyond this symmetry-based strategy. In other words, Weyl nodes could emerge in a material, no matter if its occupied bands satisfy CR, or if the symmetry indicators are zero. In this work, we propose a new topological invariant v for the systems with S4 symmetry(i.e., the improper rotation S_(4)(≡IC_(4z)) is a proper fourfold rotation(C_(4z)) followed by inversion(I)), which can be used to diagnose the WSM phase. Moreover, v can be easily computed through the onedimensional Wilson-loop technique. By applying this method to the high-throughput screening in our first-principles calculations, we predict a lot of WSMs in both nonmagnetic and magnetic compounds.Various interesting properties(e.g., magnetic frustration effects, superconductivity and spin-glass order,etc.) are found in predicted WSMs, which provide realistic platforms for future experimental study of the interplay between Weyl fermions and other exotic states.
