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
The complete band representations(BRs)have been constructed in the work of topological quantum chemistry.Each BR is expressed by either a localized orbital at a Wyckoff site in real space,or by a set of irreducible re...The complete band representations(BRs)have been constructed in the work of topological quantum chemistry.Each BR is expressed by either a localized orbital at a Wyckoff site in real space,or by a set of irreducible representations in momentum space.In this work,we define unconventional materials with a common feature of the mismatch between average electronic centers and atomic positions.They can be effectively diagnosed as whose occupied bands can be expressed as a sum of elementary BRs(eBRs),but not a sum of atomic-orbital-induced BRs(aBRs).The existence of an essential BR at an empty site is described by nonzero real-space invariants(RSIs).The"valence"states can be derived by the aBR decomposition,and unconventional materials are supposed to have an uncompensated total"valence"state.The high-throughput screening for unconventional materials has been performed through the first-principles calculations.We have discovered 423 unconventional compounds,including thermoelectronic materials,higher-order topological insulators,electrides,hydrogen storage materials,hydrogen evolution reaction electrocatalysts,electrodes,and superconductors.The diversity of these interesting properties and applications would be widely studied in the future.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.
基金supported by the National Natural Science Foundation of China(11974395 and 12188101)the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB33000000)+6 种基金the Center for Materials Genomesupport from the Ministry of Science and Technology of China under Grant Nos.2016YFA0300600 and 2018YFA0305700the Chinese Academy of Sciences under Grant No.XDB28000000the Science Challenge Project(TZ2016004)the K.C.Wong Education Foundation(GJTD-2018-01)Beijing Municipal Science&Technology Commission(Z181100004218001)Beijing Natural Science Foundation(Z180008)。
文摘The complete band representations(BRs)have been constructed in the work of topological quantum chemistry.Each BR is expressed by either a localized orbital at a Wyckoff site in real space,or by a set of irreducible representations in momentum space.In this work,we define unconventional materials with a common feature of the mismatch between average electronic centers and atomic positions.They can be effectively diagnosed as whose occupied bands can be expressed as a sum of elementary BRs(eBRs),but not a sum of atomic-orbital-induced BRs(aBRs).The existence of an essential BR at an empty site is described by nonzero real-space invariants(RSIs).The"valence"states can be derived by the aBR decomposition,and unconventional materials are supposed to have an uncompensated total"valence"state.The high-throughput screening for unconventional materials has been performed through the first-principles calculations.We have discovered 423 unconventional compounds,including thermoelectronic materials,higher-order topological insulators,electrides,hydrogen storage materials,hydrogen evolution reaction electrocatalysts,electrodes,and superconductors.The diversity of these interesting properties and applications would be widely studied in the future.
