{"paper":{"title":"Efficient prediction of highly anisotropic excitonic properties in the layered antiferromagnet CrSBr via time-dependent density functional theory","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"A tuned hybrid density functional with on-site corrections accurately reproduces CrSBr gaps and exciton-magnetic coupling via TDDFT, enabling predictions of spin-canting shifts.","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Ashwin Ramasubramaniam, Daniel Hernang\\'omez-P\\'erez, Javier Junquera, Mar\\'ia Camarasa-G\\'omez","submitted_at":"2026-03-13T18:16:08Z","abstract_excerpt":"CrSBr, a layered anisotropic van der Waals antiferromagnet, has recently emerged as a versatile platform where strong coupling between optical excitations and magnetic order enables magneto-optical control in low dimensions. While experiments have progressed rapidly, predictive and reliable ab initio descriptions remain limited to self-consistent, many-body perturbation theory that is computationally expensive and technically challenging. Here we present an alternative approach that accurately predicts the electronic and optical properties of CrSBr at substantially lower computational cost, wh"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"Using a tuned hybrid density functional with on-site corrections, we reproduce fundamental and optical gaps and quantitatively capture the interaction between excitonic transitions and magnetic order. We then employ this functional to investigate excitonic shifts induced by spin canting, that would result from applying an external magnetic field.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"The assumption that a single tuned hybrid functional with on-site corrections, calibrated to gaps, will quantitatively capture the exciton-magnetic coupling and spin-canting shifts without needing full many-body perturbation theory.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"A tuned hybrid TDDFT approach accurately predicts anisotropic excitonic properties and their coupling to magnetic order in CrSBr, including shifts from spin canting.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"A tuned hybrid density functional with on-site corrections accurately reproduces CrSBr gaps and exciton-magnetic coupling via TDDFT, enabling predictions of spin-canting shifts.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"436c252b8b6d9d9992ecbbd875c2f4a7e18e835530a46e8a2b8381028d71319f"},"source":{"id":"2603.13494","kind":"arxiv","version":2},"verdict":{"id":"8d2704a1-7e0c-4995-9ab8-8a04ed33fda8","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-15T11:01:02.332339Z","strongest_claim":"Using a tuned hybrid density functional with on-site corrections, we reproduce fundamental and optical gaps and quantitatively capture the interaction between excitonic transitions and magnetic order. We then employ this functional to investigate excitonic shifts induced by spin canting, that would result from applying an external magnetic field.","one_line_summary":"A tuned hybrid TDDFT approach accurately predicts anisotropic excitonic properties and their coupling to magnetic order in CrSBr, including shifts from spin canting.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"The assumption that a single tuned hybrid functional with on-site corrections, calibrated to gaps, will quantitatively capture the exciton-magnetic coupling and spin-canting shifts without needing full many-body perturbation theory.","pith_extraction_headline":"A tuned hybrid density functional with on-site corrections accurately reproduces CrSBr gaps and exciton-magnetic coupling via TDDFT, enabling predictions of spin-canting shifts."},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":2,"snapshot_sha256":"04fec4c1032249f63b144f80c960f63ebd0065b5b41236355a41a6ed621e5b6e"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}