| | |
| | |
Stat |
Members: 3667 Articles: 2'599'751 Articles rated: 2609
16 February 2025 |
|
| | | |
|
Article overview
| |
|
An extended plane wave framework for the electronic structure calculations of twisted bilayer material systems | Xiaoying Dai
; Aihui Zhou
; Yuzhi Zhou
; | Date: |
4 Jan 2023 | Abstract: | In this paper, we propose an extended plane wave framework to make the
electronic structure calculations of the twisted bilayer 2D material systems
practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J.
Comput. Phys. 384, 99 (2019)], following extensions take place: (1) an
tensor-producted basis set, which adopts PWs in the incommensurate dimensions,
and localized basis in the interlayer dimension, (2) a practical application of
a novel cutoff techniques we have recently developed, and (3) a quasi-band
structure picture under the small twisted angles and weak interlayer coupling
limits. With (1) and (2) now the dimensions of Hamiltonian matrix are reduced
by about 2 orders of magnitude compared with the original framework. And (3)
enables us to better organize the calculations and understand the results. For
numerical examples, we study the electronic structures of the linear bilayer
graphene lattice system with the magic twisted angle ($sim 1.05^{circ}$). The
famous flat bands have been reproduced with their features in quantitative
agreement with those from experiments and other theoretical calculations.
Moreover, the extended framework has much less computational cost compared to
the commensurate cell approximations, and is more extendable compared to the
traditional model hamiltonians and tight binding models. Finally this framework
can readily accommodate nonlinear models thus will laid the foundations for
more effective yet accurate Density Functional Theory (DFT) calculations. | Source: | arXiv, 2301.01393 | Services: | Forum | Review | PDF | Favorites |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
|
| |
|
|
|