• 文献标题:   Brillouin zone grid refinement for highly resolved ab initio THz optical properties of graphene
  • 文献类型:   Article
  • 作  者:   WARMBIER R, QUANDT A
  • 作者关键词:   brillouin zone sampling, optical properties of graphene, dielectric function
  • 出版物名称:   COMPUTER PHYSICS COMMUNICATIONS
  • ISSN:   0010-4655 EI 1879-2944
  • 通讯作者地址:   Univ Johannesburg
  • 被引频次:   1
  • DOI:   10.1016/j.cpc.2018.03.001
  • 出版年:   2018

▎ 摘  要

Optical spectra of materials can in principle be calculated within numerical frameworks based on Density Functional Theory. The huge numerical effort involved in these methods severely constraints the accuracy achievable in practice. In the case of the THz spectrum of graphene the primary limitation lays in the density of the reciprocal space sampling. In this letter we have developed a non-uniform sampling using grid refinement to achieve a high local sampling density with only moderate numerical effort. The resulting THz electron energy loss spectrum shows a plasmon signal below 50meV with a w(q) alpha root q dispersion relation. (C) 2018 Elsevier B.V. All rights reserved.