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Electronic properties and structural relaxation of twisted bilayer graphene: insights from large-scale first principles calculations

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In this talk the electronic and structural properties of twisted bilayer graphene down to the first magic angle are presented. By combining state-of-the-art first principles calculations with a low-energy continuum model, we have studied the intriguing properties of twisted bilayer graphene at several twist angles. The crucial role played by the interlayer van der Waals interaction has been investigated, in particular as far as the properties of the flat bands showing up at the Fermi energy at special ‘magic’ angles are concerned. Our calculations revealed a strong interplay between the twist angle and the atomic relaxation arising after twisting.

References P. Lucignano, et al., Phys. Rev. B 99 , 195419 (2019) G.Cantele, et al., Phys. Rev. Research 2, 043127 (2020)

This talk is part of the Electronic Structure Discussion Group series.

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