English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The electronic structure of semiconductors and insulators is affected byionic motion through electron-phonon interaction, yieldingtemperature-dependent band gap energies and zero-point renormalization (ZPR) atabsolute zero temperature. For polar materials, the most significantcontribution to the band gap ZPR can be understood in terms of the Fr\"ohlichmodel, which focuses on the nonadiabatic interaction between an electron andthe macroscopic electrical polarization created by a long-wavelength opticallongitudinal phonon mode. On the other hand, spin-orbit interaction (SOC)modifies the bare electronic structure, which will, in turn, affect theelectron-phonon interaction and the ZPR. We present a comparative investigationof the effect of SOC on the band gap ZPR of twenty semiconductors andinsulators with cubic symmetry using first-principles calculations. We observea SOC-induced decrease of the ZPR, up to 30%, driven by the valence band edge,which almost entirely originates from the modification of the bare electroniceigenenergies and the decrease of the hole effective masses near the $\Gamma$point. We also incorporate SOC into a generalized Fr\"ohlich model, addressingthe Dresselhaus splitting which occurs in noncentrosymmetric materials, andconfirm that the predominance of nonadiabatic effects on the band gap ZPR ofpolar materials is unchanged when including SOC. Our generalized Fr\"ohlichmodel with SOC provides a reliable estimate of the SOC-induced decrease of thepolaron formation energy obtained from first principles and brings to lightsome fundamental subtleties in the numerical evaluation of the effective masseswith SOC for noncentrosymmetric materials. We finally warn about a possiblebreakdown of the parabolic approximation within the physically relevant energyrange of the Fr\"ohlich interaction for materials with high phonon frequenciestreated with SOC.

physical review. b./physical review. b

Effect of spin-orbit coupling on the zero-point renormalization of the  electronic band gap in cubic materials: First-principles calculations and  generalized Fr\"ohlich model