Brillouin zone grid refinement for highly resolved ab initio THz optical properties of graphene

Robert Warmbier, Alexander Quandt

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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 ω(q)∝q dispersion relation.

Original languageEnglish
Pages (from-to)96-99
Number of pages4
JournalComputer Physics Communications
Volume228
DOIs
Publication statusPublished - Jul 2018

Keywords

  • Brillouin zone sampling
  • Dielectric function
  • Optical properties of graphene

ASJC Scopus subject areas

  • Hardware and Architecture
  • General Physics and Astronomy

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