IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v47y2005i3p369-378.html
   My bibliography  Save this article

Ab initio many-body treatment of the electronic structure of metals

Author

Listed:
  • O. Peschel
  • I. Schnell
  • G. Czycholl

Abstract

We propose and apply a combination of an ab initio (band-structure) calculation with a many-body treatment including screening effects. We start from a linearized muffin-tin orbital (LMTO) calculation to determine the Bloch functions for the Hartree one-particle Hamiltonian, from which we calculate the static susceptibility and dielectric function within the standard random phase approximation (RPA). From the Bloch functions we obtain maximally localized Wannier functions, using a method proposed by Marzari and Vanderbilt. Within this Wannier basis all relevant one-particle and unscreened and screened Coulomb matrix elements are calculated. This yields a multi-band Hamiltonian in second quantization with ab initio parameters, for which screening has been taken into account within the simplest standard approximation. Then, established methods of many-body theory are used. We apply this concept to a simple metal, namely lithium (Li). Here the maximally localized Wannier functions turn out to be of the sp 3 -orbital kind. Furthermore, only the on-site contributions of the screened Coulomb matrix elements are relevant, and a generalized, four-band Hubbard model is justified. The screened on-site Coulomb matrix elements are considerably smaller than the band width because of which it is sufficient to calculate the selfenergy in weak-coupling approximation. We compare results obtained within the screened Hartree-Fock approximation (HFA) and within the second-order perturbation theory (SOPT) in the Coulomb matrix elements for Li and find that many-body effects are small but not negligible even for this simple metal. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005

Suggested Citation

  • O. Peschel & I. Schnell & G. Czycholl, 2005. "Ab initio many-body treatment of the electronic structure of metals," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 47(3), pages 369-378, October.
  • Handle: RePEc:spr:eurphb:v:47:y:2005:i:3:p:369-378
    DOI: 10.1140/epjb/e2005-00342-9
    as

    Download full text from publisher

    File URL: http://hdl.handle.net/10.1140/epjb/e2005-00342-9
    Download Restriction: Access to full text is restricted to subscribers.

    File URL: https://libkey.io/10.1140/epjb/e2005-00342-9?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:eurphb:v:47:y:2005:i:3:p:369-378. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.