General ab initio framework for electronic-order-induced lattice-dynamics symmetry breaking
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.
Read the paper
Related studies
- Chaos and quantum thermalization
- The Dalton quantum chemistry program system
- Quantum dots: synthesis, bioapplications, and toxicity
- Cord Blood Leptin and Adiponectin as Predictors of Adiposity in Children at 3 Years of Age: A Prospective Cohort Study
- A Guide to In Silico Drug Design
- Quantitative metabolomics by H-NMR and LC-MS/MS confirms altered metabolic pathways in diabetes
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.