• myGriffith
    • Staff portal
    • Contact Us⌄
      • Future student enquiries 1800 677 728
      • Current student enquiries 1800 154 055
      • International enquiries +61 7 3735 6425
      • General enquiries 07 3735 7111
      • Online enquiries
      • Staff phonebook
    View Item 
    •   Home
    • Griffith Research Online
    • Journal articles
    • View Item
    • Home
    • Griffith Research Online
    • Journal articles
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

  • All of Griffith Research Online
    • Communities & Collections
    • Authors
    • By Issue Date
    • Titles
  • This Collection
    • Authors
    • By Issue Date
    • Titles
  • Statistics

  • Most Popular Items
  • Statistics by Country
  • Most Popular Authors
  • Support

  • Contact us
  • FAQs
  • Admin login

  • Login
  • Layer response theory: Energetics of layered materials from semianalytic high-level theory

    Thumbnail
    View/Open
    DobsonPUB2852.pdf (631.6Kb)
    File version
    Accepted Manuscript (AM)
    Author(s)
    Dobson, John F
    Gould, Tim
    Lebegue, Sebastien
    Griffith University Author(s)
    Dobson, John F.
    Gould, Tim J.
    Year published
    2016
    Metadata
    Show full item record
    Abstract
    We present a readily computable semianalytic layer response theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the random phase approximation (RPA) correlation energy. Its RPA character ensures that the energy has the correct van der Waals asymptotics for well-separated layers, in contrast to simple pairwise atom-atom theories, which fail qualitatively for layers with zero electronic energy gap. At the same time, our theory is much less computationally intensive than the full RPA energy. It also gives accurate correlation energies near the binding ...
    View more >
    We present a readily computable semianalytic layer response theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the random phase approximation (RPA) correlation energy. Its RPA character ensures that the energy has the correct van der Waals asymptotics for well-separated layers, in contrast to simple pairwise atom-atom theories, which fail qualitatively for layers with zero electronic energy gap. At the same time, our theory is much less computationally intensive than the full RPA energy. It also gives accurate correlation energies near the binding minimum, in contrast to Lifshitz-type theory. We apply our LRT successfully to graphite and to BN, and to a graphene-BN heterostructure.
    View less >
    Journal Title
    Physical Review B - Condensed Matter and Materials Physics
    Volume
    93
    Issue
    16
    DOI
    https://doi.org/10.1103/PhysRevB.93.165436
    Copyright Statement
    © 2016 American Physical Society. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal's website for access to the definitive, published version.
    Subject
    Condensed Matter Physics not elsewhere classified
    Publication URI
    http://hdl.handle.net/10072/142540
    Collection
    • Journal articles

    Footer

    Disclaimer

    • Privacy policy
    • Copyright matters
    • CRICOS Provider - 00233E

    Tagline

    • Gold Coast
    • Logan
    • Brisbane - Queensland, Australia
    First Peoples of Australia
    • Aboriginal
    • Torres Strait Islander