• 文献标题:   The screened-exchange approximation as alternative method for DFT calculations on graphene structures
  • 文献类型:   Article, Proceedings Paper
  • 作  者:   GILLEN R, ROBERTSON J
  • 作者关键词:   density functional theory, graphene, nanoribbon, screenedexchange approximation
  • 出版物名称:   PHYSICA STATUS SOLIDI BBASIC SOLID STATE PHYSICS
  • ISSN:   0370-1972 EI 1521-3951
  • 通讯作者地址:   Univ Cambridge
  • 被引频次:   7
  • DOI:   10.1002/pssb.201000136
  • 出版年:   2010

▎ 摘  要

We present results from calculations of the electronical band structures of graphene and zigzag graphene nanoribbons employing the sX-LDA approximation to the electron electron interaction. The sX-LDA functional includes non local electron exchange and is thus expected to yield more accurate results than standard LDA or GGA functionals. We show that sX-LDA can make up for the shortcomings of LDA in terms of the electronical band structure of graphene materials and can correctly describe the value of the Fermi velocity in graphene and improvements on the spin-polarized ground state in zigzag nanoribbons and the resulting spin-induced band gaps. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim