IDEAS home Printed from https://ideas.repec.org/a/wsi/srlxxx/v13y2006i02n03ns0218625x06008190.html
   My bibliography  Save this article

FIRST-PRINCIPLES CALCULATIONS OF THECaF2(111), (110), AND (100) SURFACE ELECTRONIC AND BAND STRUCTURE

Author

Listed:
  • R. I. EGLITIS

    (Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany)

  • H. SHI

    (Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany)

  • G. BORSTEL

    (Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany)

Abstract

We present and discuss the results of calculations of theCaF2bulk and surface electronic structure. Our results show, that the best agreement with experiment for the optical band gap (12.1 eV) can be obtained using a hybrid Hartree–Fock and density functional theory exchange functional, in which Hartree–Fock exchange is mixed with density functional theory exchange functionals, using Becke's three-parameter method, combined with the nonlocal correlation functionals by Perdew and Wang (10.96 eV). We also present calculations ofCaF2(111), (110), and (100) surfaces. Our calculated surface energies confirm that theCaF2(111)surface is the most stable one, in agreement with the experiment.

Suggested Citation

  • R. I. Eglitis & H. Shi & G. Borstel, 2006. "FIRST-PRINCIPLES CALCULATIONS OF THECaF2(111), (110), AND (100) SURFACE ELECTRONIC AND BAND STRUCTURE," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 13(02n03), pages 149-154.
    • Handle: RePEc:wsi:srlxxx:v:13:y:2006:i:02n03:n:s0218625x06008190
    DOI: 10.1142/S0218625X06008190
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0218625X06008190
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0218625X06008190?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.

    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:wsi:srlxxx:v:13:y:2006:i:02n03:n:s0218625x06008190. 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: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/srl/srl.shtml .

    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.