pith:M4R77V24
Efficient prediction of highly anisotropic excitonic properties in the layered antiferromagnet CrSBr via time-dependent density functional theory
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.
arxiv:2603.13494 v2 · 2026-03-13 · cond-mat.mtrl-sci
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Claims
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.
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.
A tuned hybrid TDDFT approach accurately predicts anisotropic excitonic properties and their coupling to magnetic order in CrSBr, including shifts from spin canting.
Formal links
Receipt and verification
| First computed | 2026-05-18T02:44:30.850974Z |
|---|---|
| Builder | pith-number-builder-2026-05-17-v1 |
| Signature | Pith Ed25519
(pith-v1-2026-05) · public key |
| Schema | pith-number/v1.0 |
Canonical hash
6723ffd75c8e88a7a42112bb79218479ffd588949a129b2aba804b6f218bf90c
Aliases
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Verify this Pith Number yourself
curl -sH 'Accept: application/ld+json' https://pith.science/pith/M4R77V24R2EKPJBBCK5XSIMEPH \
| jq -c '.canonical_record' \
| python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: 6723ffd75c8e88a7a42112bb79218479ffd588949a129b2aba804b6f218bf90c
Canonical record JSON
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