Spectroscopic signatures of nonpolarons: the case of diamond

Abreu, Joao; Nery, Jean Paul; Giantomassi, Matteo; Gonze, Xavier; Verstraete, Matthieu J.

doi:10.1039/d2cp01012g

Cited by 4 publications

(1 citation statement)

References 77 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The non-LO phonon modes (either TO or non-polar) do not show peaks but a type of plateau starting at their Γ point phonon frequencies, linked to long-range quadrupole potential 39,40 and/or short-range fields 41 . At the KS energy, where the ZPR is evaluated, their ℜeΣ(ε) is not negligible at all, with a net contribution larger than that of the LO modes.…”

Section: Ab Initio Benchmarkingmentioning

confidence: 96%

High-throughput analysis of Fröhlich-type polaron models

de Melo,

de Abreu,

Guster

et al. 2023

npj Comput Mater

Self Cite

View full text Add to dashboard Cite

The electron–phonon interaction is central to condensed matter, e.g. through electrical resistance, superconductivity or the formation of polarons, and has a strong impact on observables such as band gaps or optical spectra. The most common framework for band energy corrections is the Fröhlich model, which often agrees qualitatively with experiments in polar materials, but has limits for complex cases. A generalized version includes anisotropic and degenerate electron bands, and multiple phonons. In this work, we identify trends and outliers for the Fröhlich models on 1260 materials. We test the limits of the Fröhlich models and their perturbative treatment, in particular the large polaron hypothesis. Among our extended dataset most materials host perturbative large polarons, but there are many instances that are non-perturbative and/or localize on distances of a few bond lengths. We find a variety of behaviors, and analyze extreme cases with huge zero-point renormalization using the first-principles Allen-Heine-Cardona approach.

show abstract

Section: Ab Initio Benchmarkingmentioning

confidence: 96%