High‐Throughput Discovery of Quantum Frustrated Materials
Year: 2026
Type: article
Abstract: ABSTRACT Geometrical frustration provides a fertile platform for realizing exotic quantum phases such as spin liquids, yet, the predictive identification of frustrated magnets remains limited. Here, we introduce a first‐principles workflow that integrates high‐throughput DFT calculations, magnetic force theory, and spin‐Hamiltonian analysis to systematically search 1 50 000 known and hypothetical compounds for frustrated exchange interactions on kagome and triangular lattices. Our approach reliably recovers established frustrated magnets, validating both the methodology and its physical fidelity. The resulting catalog establishes a discovery map for experimentally relevant kagome and triangular frustrated magnets. Further, it uncovers six previously unexplored candidates–one triangular compound, , and five kagome systems (, , (), and two polymorphs of ). These materials exhibit distinct exchange hierarchies capable of stabilizing unconventional magnetic orders, including cuboctahedral textures, valence‐bond tendencies, and potential spin‐liquid–like behavior. Our results demonstrate a predictive, interpretable route for discovering frustrated quantum materials and offer concrete experimental targets for exploring emergent magnetism.
Source: Advanced Functional Materials
DOI: 10.1002/adfm.77777
Institution: Korea Advanced Institute of Science and Technology
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $5,790
Awards: G2891734614, G3988734705
OpenAlex ID: W7203878153