DFT calculation on twisted graphene bilayer

The main goal is to compute the band structure for twisted bilayer graphene, in order to explore the behavior at, so called, magic angles of relative rotation, that lead to superconductive and Mott-like insulating states.

This repository contains Python scripts that compute the band structure for different graphene structures:

• graphene monolayer;
• graphene bilayer, AB stacking;
• graphene bilayer, with any relative rotation angle.

The code depends on ASE and GPAW for the DFT calculations.

The report.pdf file is the final report for the exam that originated this project, it is not meant to be a detailed scientific paper but an overview of the short project. It was created using LaTeX, I can provide the sources on request.

Sources and References

Cao Y, Fatemi V, Fang S, Watanabe K, Taniguchi T, Kaxiras E, Jarillo-Herrero P. 2018. ''Unconventional superconductivity in magic-angle graphene superlattices''. Nature.

Cao Y, Fatemi V, Demir A, Fang S, Tomarken SL, Luo JY, Sanchez-Yamagishi JD, Watanabe K, Taniguchi T, Kaxiras E, Ashoori RC, Jarillo-Herrero P. 2018. ''Correlated insulator behaviour at half-filling in magic-angle graphene superlattices''. Nature.

Trambly de Laissardièr G, Mayou D, Magaud L. 2010. ''Localization of Dirac Electrons in Rotated Graphene Bilayers''. Nano Lett.

Shallcross S, Sharma S, Kandelaki E, Pankratov OA. 2010. ''Electronic structure of turbostratic graphene''. Phys. Rev. B.