Ab-initio analysis of superstructures revealed by STM on bilayer graphene

Abstract

In this work we performed density functional theory calculations for a twisted bilayer graphene (BLG). Several conmensurable rotation angles were analyzed and for each one a constant height mode STM image was obtained. These STM images, calculated under the Tersoff-Hamman theory, reproduce the main features experimentally observed, paticularly superstructures and giant corrugations. In this way we confirm that STM characterization of twisted BLG can produce superstructures whose tunneling current intensity maxima occur over regions with $AA$ stacking. Additionally we give new evidence in favour of an electronic origin for the superstructures instead another physical grounds.

References in corpus (11)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Observation of Van Hove singularities in twisted graphene layers
• Flat Bands in Slightly Twisted Bilayer Graphene
• Localization of Dirac electrons by Moire patterns in graphene bilayers
• Single Layer Behavior and Its Breakdown in Twisted Graphene Layers
• Electronic structure of turbostratic graphene
• Scanning tunneling microscopy and spectroscopy of the electronic local density of states of graphite surfaces near monoatomic step edges
• Edge state on hydrogen-terminated graphite edges investigated by scanning tunneling microscopy
• Defects of graphene on Ir(111): rotational domains and ridges
• Structural Determination of Multilayer Graphene via Atomic Moiré Interferometry

Cited by in corpus (5)

• Electronic properties of graphene-based bilayer systems
• Moiré patterns on STM images of graphite from surface and subsurface rotated layer
• Chiral limits and effect of light on the Hofstadter butterfly in twisted bilayer graphene
• Periodic arrays of intercalated atoms in twisted bilayer graphene: an \it{ ab initio} investigation
• Atomic frustration-based twistronics