Phonon linewidths in twisted bilayer graphene near the magic angle
We present a computational study of the phonon linewidths in twisted bilayer graphene arising from electron-phonon and phonon-phonon interactions. The electronic structure is calculated using distance-dependent transfer integrals based on the atomistic Slater-Koster tight-binding formalism including electron-electron interactions treated at the Hartree level, and the phonons are calculated using classical force fields. These ingredients are used to calculate the phonon linewidths arising from electron-phonon interactions. Furthermore, effects of the phonon-phonon interactions on the linewidths are computed using the mode-projected velocity autocorrelation function obtained from classical molecular dynamics. We predict a moir\'e potential induced splitting of the Raman-active $G$ mode, near the magic angle, which arises due to contributions from high-symmetry stacking regions. Our findings show that both electron-phonon and anharmonic effects have a significant impact on the linewidth of this mode near the magic angle.
Authors
- Shinjan Mandal (ORCID: https://orcid.org/0000-0003-1551-6555)
- Manish Jain (ORCID: https://orcid.org/0000-0001-9329-6434)
- Indrajit Maity (ORCID: https://orcid.org/0000-0003-0798-1289)
- H. R. Krishnamurthy (ORCID: https://orcid.org/0000-0001-5817-7114)
Institutions
- International Centre for Theoretical Sciences (IN)
- Imperial College London (GB)
- Indian Institute of Science Bangalore (IN)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2024-09-17
- DOI
- https://doi.org/10.1103/physrevb.110.125421
- Citations
- 3
- Primary Topic
- Graphene research and applications
- Type
- article
- Field-Weighted Citation Impact
- 0.35
Funders
- Simons Foundation
- Indian National Science Academy
- Department of Science and Technology, Ministry of Science and Technology, India
- Science and Engineering Research Board