Spin-resolved topology and partial axion angles in three-dimensional insulators.

Symmetry-protected topological crystalline insulators (TCIs) have primarily been characterized by their gapless boundary states. However, in time-reversal- ([Formula: see text]-) invariant (helical) 3D TCIs-termed higher-order TCIs (HOTIs)-the boundary signatures can manifest as a sample-dependent network of 1D hinge states. We here introduce nested spin-resolved Wilson loops and layer constructions as tools to characterize the intrinsic bulk topological properties of spinful 3D insulators.

Topological zero-dimensional defect and flux states in three-dimensional insulators.

In insulating crystals, it was previously shown that defects with two fewer dimensions than the bulk can bind topological electronic states. We here further extend the classification of topological defect states by demonstrating that the corners of crystalline defects with integer Burgers vectors can bind 0D higher-order end (HEND) states with anomalous charge and spin. We demonstrate that HEND states are intrinsic topological consequences of the bulk electronic structure and introduce new bulk topological invariants that are predictive of HEND dislocation states in solid-state materials.

All topological bands of all nonmagnetic stoichiometric materials.

Topological quantum chemistry and symmetry-based indicators have facilitated large-scale searches for materials with topological properties at the Fermi energy (). We report the implementation of a publicly accessible catalog of stable and fragile topology in all of the bands both at and away from in the 96,196 processable entries in the Inorganic Crystal Structure Database. Our calculations, which represent the completion of the symmetry-indicated band topology of known nonmagnetic materials, have enabled the discovery of repeat-topological and supertopological materials, including rhombohedral bismuth and BiMg.

Magnetic topological quantum chemistry.

For over 100 years, the group-theoretic characterization of crystalline solids has provided the foundational language for diverse problems in physics and chemistry. However, the group theory of crystals with commensurate magnetic order has remained incomplete for the past 70 years, due to the complicated symmetries of magnetic crystals. In this work, we complete the 100-year-old problem of crystalline group theory by deriving the small corepresentations, momentum stars, compatibility relations, and magnetic elementary band corepresentations of the 1,421 magnetic space groups (MSGs), which we have made freely accessible through tools on the Bilbao Crystallographic Server.