Imperial College London
Alternate

ProfessorArashMostofi

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 8154a.mostofi Website

 
 
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Location

 

Bessemer B332Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Cheung:2022:2516-1075/ac5eaa,
author = {Cheung, CTS and Goodwin, ZAH and Vitale, V and Lischner, J and Mostofi, AA},
doi = {2516-1075/ac5eaa},
journal = {Electronic Structure},
pages = {1--11},
title = {Atomistic Hartree theory of twisted double bilayer graphene near the magic angle},
url = {http://dx.doi.org/10.1088/2516-1075/ac5eaa},
volume = {4},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Twisted double bilayer graphene (tDBLG) is a moiré material that has recently generated significant interest because of the observation of correlated phases near the magic angle. We carry out atomistic Hartree theory calculations to study the role of electron–electron interactions in the normal state of tDBLG. In contrast to twisted bilayer graphene, we find that such interactions do not result in significant doping-dependent deformations of the electronic band structure of tDBLG. However, interactions play an important role for the electronic structure in the presence of a perpendicular electric field as they screen the external field. Finally, we analyze the contribution of the Hartree potential to the crystal field, i.e. the on-site energy difference between the inner and outer layers. We find that the on-site energy obtained from Hartree theory has the same sign, but a smaller magnitude compared to previous studies in which the on-site energy was determined by fitting tight-binding results to ab initio density-functional theory (DFT) band structures. To understand this quantitative difference, we analyze the ab initio Kohn–Sham potential obtained from DFT and find that a subtle interplay of electron–electron and electron–ion interactions determines the magnitude of the on-site potential.
AU  - Cheung,CTS
AU  - Goodwin,ZAH
AU  - Vitale,V
AU  - Lischner,J
AU  - Mostofi,AA
DO  - 2516-1075/ac5eaa
EP  - 11
PY  - 2022///
SN  - 2516-1075
SP  - 1
TI  - Atomistic Hartree theory of twisted double bilayer graphene near the magic angle
T2  - Electronic Structure
UR  - http://dx.doi.org/10.1088/2516-1075/ac5eaa
UR  - https://iopscience.iop.org/article/10.1088/2516-1075/ac5eaa
UR  - http://hdl.handle.net/10044/1/96255
VL  - 4
ER  -
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