Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N40: 2D Moiré Materials: Electronic and Correlated Phenomena
11:30 AM–2:30 PM,
Wednesday, March 8, 2023
Room: Room 232
Sponsoring
Unit:
DMP
Chair: Ying Wang, University of Wisconsin - Madison; You Zhou, University of Maryland College Park
Abstract: N40.00005 : Electron-phonon coupling in twisted bilayer transition metal dichalcogenides using a hybrid classical/quantum mechanical approach
12:42 PM–12:54 PM
Presenter:
Kemal Atalar
(Imperial College London)
Authors:
Kemal Atalar
(Imperial College London)
Shinjan Mandal
(Indian Institute of Science Bangalore)
Manish Jain
(Indian Institute of Science Bangalore)
Johannes C Lischner
(Imperial College London)
Arash A Mostofi
(Imperial College London)
Computing the electronic and vibrational properties of twisted bilayer TMDs from first-principles is challenging, due to their large superlattice sizes at small twist angles, coupled with the unfavourable system-size scaling of conventional first-principles methods. In this work, we present a hybrid classical/quantum mechanical approach that overcomes these limitations: for the electronic structure we use accurate and efficient first-principles tight-binding (TB) models [2]; and for vibrational properties, we use classical interatomic potentials that have been fitted to density-functional theory calculations. We incorporate position dependence into our TB model to study the electron-phonon coupling and related properties in selected twisted TMD bilayers and assess the accuracy of our hybrid approach against fully first-principles calculations at large twist angles.
[1] Wang L. et al., Nat. Mat. 19, pages 861–866 (2020)
[2] Vitale, V., Atalar, K., et al. 2D Materials 8, 4 (2021)
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