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

Abstract

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

Citation Formats

Oshiyama, Atsushi, E-mail: oshiyama@ap.t.u-tokyo.ac.jp, Iwata, Jun-Ichi, Uchida, Kazuyuki, and Matsushita, Yu-Ichiro. Large-scale real-space density-functional calculations: Moiré-induced electron localization in graphene. United States: N. p., 2015. Web. doi:10.1063/1.4913837.
Oshiyama, Atsushi, E-mail: oshiyama@ap.t.u-tokyo.ac.jp, Iwata, Jun-Ichi, Uchida, Kazuyuki, & Matsushita, Yu-Ichiro. Large-scale real-space density-functional calculations: Moiré-induced electron localization in graphene. United States. doi:10.1063/1.4913837.
Oshiyama, Atsushi, E-mail: oshiyama@ap.t.u-tokyo.ac.jp, Iwata, Jun-Ichi, Uchida, Kazuyuki, and Matsushita, Yu-Ichiro. Sat . "Large-scale real-space density-functional calculations: Moiré-induced electron localization in graphene". United States. doi:10.1063/1.4913837.
@article{osti_22399290,
title = {Large-scale real-space density-functional calculations: Moiré-induced electron localization in graphene},
author = {Oshiyama, Atsushi, E-mail: oshiyama@ap.t.u-tokyo.ac.jp and Iwata, Jun-Ichi and Uchida, Kazuyuki and Matsushita, Yu-Ichiro},
abstractNote = {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.},
doi = {10.1063/1.4913837},
journal = {Journal of Applied Physics},
number = 11,
volume = 117,
place = {United States},
year = {Sat Mar 21 00:00:00 EDT 2015},
month = {Sat Mar 21 00:00:00 EDT 2015}
}