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.

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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

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article

Phonon linewidths in twisted bilayer graphene near the magic angle

Shinjan Mandal, Manish Jain, Indrajit Maity, H. R. Krishnamurthy
3 citations
Physical review. B./Physical review. B
Graphene research and applications
0.35
article

Phonon linewidths in twisted bilayer graphene near the magic angle

Shinjan Mandal, Manish Jain, Indrajit Maity, H. R. Krishnamurthy
article en
3 citations

Abstract

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.

Physical review. B./Physical review. BVol. 110(12)
International Centre for Theoretical Sciences (IN), Imperial College London (GB), Indian Institute of Science Bangalore (IN)
Simons Foundation, Indian National Science Academy, Department of Science and Technology, Ministry of Science and Technology, India, Science and Engineering Research Board
Openalex Percentile: Top 44%
Graphene research and applications
0.35
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