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O: Fachverband Oberflächenphysik

O 7: 2D Materials: Electronic structure, excitations, etc. I (joint session O/HL/TT)

O 7.3: Vortrag

Montag, 9. März 2026, 11:15–11:30, TRE/MATH

Electron-phonon interaction in transition-metal dichalcogenides — •Gerrit Johannes Mann, Thorsten Deilmann, and Michael Rohlfing — Institute of Solid State Theory, University of Münster, Germany

Electron-phonon interaction is a crucial effect in solid state physics, in particular in two-dimensional materials. We developed a generally applicable ab-initio implementation on top of density functional theory using a basis set of localized Gaussian orbitals. It combines finite differences calculations with the perturbative Allen-Heine-Cardona framework in order to calculate the temperature-dependent renormalization of the electronic bandstructure due to electron-phonon interaction. Our implementation circumvents the limiting problems of previous implementations and allows to evaluate Debye-Waller contributions beyond the rigid-ion approximation [1], which are usually neglected.

In addition to the renormalization of the electronic bands, electron-phonon interaction introduces a line broadening due to finite-lifetime effects, which have recently been incorporated into our implementation. In this presentation, we discuss our results, including those with finite-lifetime effects, for two-dimensional transition-metal dichalcogenides, where the renormalization of the electronic bandstructure due to electron-phonon interaction can be as large as several hundreds of meV.

[1] Mann et al., Phys. Rev. B 110, 075145 (2024)

Keywords: electron-phonon interaction; ab-initio calculations; zero-point renormalization; finite lifetime; transition-metal dichalcogenides