General ab initio framework for electronic-order-induced lattice-dynamics symmetry breaking.

Authors

Shuai Zhang, Mengqi Wang, Pan Zhang, Tiantian Zhang

Published in

Science advances. Volume 12. Issue 25. Pages eaed7081. Jun 19, 2026. Epub Jun 19, 2026.

Abstract

Conventional ab initio approaches are unable to describe phonon time-reversal symmetry ([Formula: see text]) breaking. Here, we develop an ab initio framework, grounded in molecular Berry curvature (MBC) theory, which captures electronic-order-driven symmetry breaking in lattice dynamics. Using Co₃Sn₂S₂ as a model system, our ab initio framework yields phonon spectra that break both [Formula: see text] and mirror symmetries, quantitatively reproduce the observed phonon splittings observed in experiments, and reveal distinct microscopic origins for the [Formula: see text] and [Formula: see text] modes: [Formula: see text] splitting is governed by MBC and is accurately captured by our algorithm, whereas [Formula: see text] splitting is enhanced by the Fano resonance and matches the experimental data once the Fano-factor correction is included. Leveraging this algorithm, we predict several candidate materials with nonzero electronic-order-driven symmetry breaking in lattice dynamics, establishing a first-principles route to understand electron-phonon coupling, phonon magnetism, and related Hall-type lattice responses.

PMID:
42319922
Bibliographic data and abstract were imported from PubMed on 20 Jun 2026.

Read full publication at:
Please sign in to see all details.

Stats

1-terrible, 9-excellent. How would you rate this publication? Sign in in to submit your rating.

Post a comment

You need to be signed in to post comments. You can sign in here.

Comments

There are no comments yet.