Catalogue of $C$-paired spin-valley locking in antiferromagnetic systems

Antiferromagnetic materials (AFMs) have been gaining lots of attentions due to its great potential in spintronics devices and the recently discovered novel spin structure in the momentum space, i.e., $C$-paired spin-valley or spin-momentum locking (CSVL), where spins and valleys/momenta are locked to each other due to the crystal symmetry guaranteeing zero magnetization. Here, we systematically studied CSVLs and proposed a general theory and algorithm using little co-group and coset representatives, which reveals that 12 elementary kinds of CSVLs, determined by the geometric relation of spins and valleys and the essential symmetry guaranteeing zero magnetization, are sufficient to fully represent all possible CSVLs. By combining the proposed algorithm and high-throughput first-principles calculations, we predicted 38 magnetic point groups and identified 140 experimentally verified AFMs that can realize CSVL. Besides predicting new materials, our theory can naturally reveal underlying mechanisms of CSVLs' responses to external fields. As an example, two qualitatively different types of piezomagnetism via occupation imbalance or spin tilting were predicted in RuO$_2$. The algorithm and conclusions can be directly extended to the locking between valley/momentum and any other pseudo-vector degree of freedom, e.g. Berry curvature, as exemplified in RuO$_2$, and the proposed concept and methodology can be straightforwardly applied to other symmetry groups such as spin space group.
Comment: Main text: 9 pages, 4 figures