Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session K56: Twisted Bilayer Graphene: Structure and Emergent Phases
3:00 PM–6:00 PM,
Tuesday, March 15, 2022
Room: Hyatt Regency Hotel -Burnham
Sponsoring Unit: DCMP
Chair: Eslam Khalaf, Harvard University
Abstract: K56.00014 : Structural relaxation of twisted bilayer graphene approaching the magic angle by first-principles studies*
5:36 PM–5:48 PM
(Georgia Institute of Technology)
In this presentation, DFT results for both the in-plane and out-of-plane relaxation of twisted bilayer graphene at small twisting angles will be presented and their role in determining the electronic structure will be discussed. Due to the aforementioned large system sizes, a linear scaling method with localized basis sets has been used to extend the picture towards the magic angle after careful validation.
 K. Uchida et al., Phys. Rev. B 90, 155451 (2014).
 N. N. T. Nam, M. Koshino, Phys. Rev. B 96, 075311 (2017).
 P. Lucignano et al., Phys. Rev. B 99, 195419 (2019).
 G. Cantele et al., Phys. Rev. Res. 2, 043127 (2020).
*This work is supported by Academia Sinica. C.-R.P. acknowledge the support of Academia Sinica Postdoctoral Scholars program.
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