Naslov
Nonadiabatic effects in graphene-based materials

Autori
Girotto, Nina ; Novko, Dino

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, neobjavljeni rad, znanstveni

Skup
2022 School on Electron-Phonon Physics from First Principles

Mjesto i datum
Austin (TX), Sjedinjene Američke Države, 13.06.2022. - 19.06.2022

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
phonon, electron-phonon interaction, DFT, nonadiabaticity, 2D materials

Sažetak
The discovery of self-standing graphene prompted a search for other quasi two dimensional materials with similarly interesting features. Low dimensionality allows for some prominent features to be, not only tailored easily, but also for new physics to emerge. Modifying electron-phonon interaction or electron correlations by means of, e.g., strain and doping, could also induce one of the most desirable features - superconductivity. A well established method for calculating phonon dynamics is density functional perturbation theory, which relies on the adiabatic Born - Oppenheimer approximation, assuming the phonon dynamics to be energetically incomparable to electronic transitions. However, here we carry out an analysis of electron-phonon properties in highly-doped graphene, hole-doped graphane, electron doped molybdenum disulfide and arsenene and hole-doped indium selenide, where the static approximation fails and the importance of including dynamical corrections is undisputable. Nonadiabatic renormalization greatly modifies the electron-phonon coupling strength, which in turn impacts the superconducting transition temperature. Care should be taken when neglecting dynamical corrections as they have a quantitative and qualitative effect in predicting and understanding physical properties.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA