• 文献标题:   Large-scale real-space density-functional calculations: Moire-induced electron localization in graphene
  • 文献类型:   Article
  • 作  者:   OSHIYAMA A, IWATA JI, UCHIDA K, MATSUSHITA YI
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF APPLIED PHYSICS
  • ISSN:   0021-8979 EI 1089-7550
  • 通讯作者地址:   Univ Tokyo
  • 被引频次:   7
  • DOI:   10.1063/1.4913837
  • 出版年:   2015

▎ 摘  要

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 Moire pattern induced in the slightly twisted bilayer graphene drastically modifies the atomic and electronic structures. (C) 2015 AIP Publishing LLC.