Polarons in the Cubic Generalized Fröhlich Model: Spontaneous Symmetry Breaking
arXiv:2405.01653 · doi:10.1103/PhysRevB.109.184301
Abstract
Within the variational polaron equation framework, the Fröhlich model for cubic systems with three-fold degenerate electronic bands is numerically solved in the strong coupling regime, for a wide range of its input parameters. By comparing the results to the previously reported ones obtained with the Gaussian Ansatz approach, the inadequacy of the latter is uncovered, especially when degenerate bands are present in a system. Moreover, the symmetry groups of polaronic solutions in the cubic generalized Fröhlich model without spin-orbit coupling are investigated: we provide and discuss a phase diagram of symmetry groups of ground-state polarons, showing spontaneous symmetry breaking. While the cubic symmetry of the three-band degenerate model Hamiltonian corresponds to the full octahedral group , lowest-energy polarons possess either or point groups. This phase diagram bears some similarities but differs nevertheless from the one that is obtained by the straight analysis of the band effective masses. The obtained results will provide a firm ground for further exploration of the generalized Fröhlich model and will likely be applicable beyond the model's inherent approximations.
References in corpus (10)
- Ab initio theory of polarons: formalism and applications
- Polarons from first principles, without supercells
- Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap
- Polarons in two-dimensional atomic crystals
- Precise effective masses from density functional perturbation theory
- Unified approach to polarons and phonon-induced band structure renormalization
- Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
- Ab initio self-consistent many-body theory of polarons at all couplings
- Theory of excitonic polarons: From models to first-principles calculations
- Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fröhlich model