Large-scale real-space density-functional calculations: Moiré-induced electron localization in graphene

Journal Article · Sat Mar 21 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4913837· OSTI ID:22399290

Oshiyama, Atsushi; Iwata, Jun-Ichi; Uchida, Kazuyuki; Matsushita, Yu-Ichiro ^[1]

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1. Department of Applied Physics, The University of Tokyo, Tokyo 113-8656 (Japan)

We show that our real-space finite-difference scheme allows us to perform density-functional calculations for nanometer-scale targets containing more than 100 000 atoms. This real-space scheme is applied to twisted bilayer graphene, clarifying that Moiré pattern induced in the slightly twisted bilayer graphene drastically modifies the atomic and electronic structures.

• OSTI ID: 22399290
• Journal Information: Journal of Applied Physics, Vol. 117, Issue 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
77 NANOSCIENCE AND NANOTECHNOLOGY
ATOMS
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
ELECTRONS
GRAPHENE
LAYERS
NANOSTRUCTURES
SPACE