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

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.
Authors:
; ; ;  [1]
  1. Department of Applied Physics, The University of Tokyo, Tokyo 113-8656 (Japan)
Publication Date:
OSTI Identifier:
22399290
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 77 NANOSCIENCE AND NANOTECHNOLOGY; ATOMS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; GRAPHENE; LAYERS; NANOSTRUCTURES; SPACE