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General ab initio framework for electronic-order-induced lattice-dynamics symmetry breaking.
Shuai Zhang1, Mengqi Wang1, Pan Zhang1
1Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China.
Science Advances
|June 19, 2026
Summary
This study introduces a new ab initio framework using molecular Berry curvature to describe symmetry breaking in lattice dynamics. The method accurately models phonon splitting in materials like Co3Sn2S2, paving the way for new discoveries.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Physics
Background:
- Conventional ab initio methods struggle to model phonon time-reversal symmetry breaking.
- Understanding electronic-order-driven symmetry breaking is crucial for lattice dynamics.
Purpose of the Study:
- Develop a novel ab initio framework to capture electronic-order-driven symmetry breaking in lattice dynamics.
- Investigate phonon spectra and symmetry breaking in Co3Sn2S2.
- Identify new materials exhibiting this phenomenon.
Main Methods:
- Utilized molecular Berry curvature (MBC) theory within an ab initio framework.
- Modeled lattice dynamics and phonon spectra.
- Applied Fano-factor correction to account for experimental observations.
Main Results:
- The framework successfully describes phonon spectra breaking both time-reversal and mirror symmetries.
- Accurately reproduced experimental phonon splittings in Co3Sn2S2.
- Differentiated the origins of time-reversal symmetry and mirror symmetry breaking modes.
Conclusions:
- The developed framework provides a first-principles route to study electron-phonon coupling and phonon magnetism.
- Identified candidate materials with electronic-order-driven symmetry breaking.
- The approach enhances understanding of Hall-type lattice responses.
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