DOI: 10.20935/acadnano8400 ISSN: 3065-9736

Extended coupled-cluster approach to twisted graphene layers

Ingvars Vitenburgs, Niels R. Walet
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Introduction: A study of correlation effects in graphene and twisted bilayer graphene is presented, using the extended-coupled-cluster method.

Materials and methods: The extended coupled-cluster approach contains both self-consistent mean-field and beyond mean-field contributions, and can describe phase transitions in such strongly correlated systems, without further inputs or assumptions. Detailed expressions and a suitable implementation for the method are developed. Combining modern tensor contraction techniques with singular value decomposition, the correlation effects are successfully described in a qualitative manner, including contributions from the short-range and long-range parts of the Coulomb interaction.

Results: We demonstrate validity of the method for use in grahene. Within the approximations used, the superconducting gap shows a possible maximum near a twist angle of θ c ≈ 1.00 ° . A rough Bardeen-Cooper-Schrieffer (BCS) scale estimate gives T c BCS ≈ 0.5 K, broadly consistent in order of magnitude with experimental reports.

Conclusions: These results constitute a qualitative, proof-of-principle indication of a correlation-driven pairing tendency in twisted bilayer graphene; a more quantitative identification of the superconducting mechanism would require substantial further computational resources.

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