IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v49y2006i3p269-274.html
   My bibliography  Save this article

Comparative first-principles analysis of the absorption spectra of ZnAl 2 S 4 and ZnGa 2 O 4 crystals doped with Cr 3+

Author

Listed:
  • M. G. Brik

Abstract

Systematic first-principles analysis of the energy level schemes and ground state absorption spectra of trivalent chromium in ZnAl 2 S 4 and ZnGa 2 O 4 crystals has been performed in the present paper. The recently developed first-principles approach to the analysis of the absorption spectra of impurity ions in crystals based on the discrete variational multi-electron (DV-ME) method [K. Ogasawara et al., Phys. Rev. B 64, 115413 (2001)] was used in the calculations. The method is based on the numerical solution of the Dirac equation; no phenomenological parameters are used in the calculations. As a result, complete energy level schemes of the Cr 3+ ion and its absorption spectra in both crystals were calculated, assigned and compared with experimental data. By performing analysis of the molecular orbital (MO) population, it was shown that the covalency of the chemical bonds between the Cr 3+ and S 2- ions is more significant than that one between the Cr 3+ and O 2- ions. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Suggested Citation

  • M. G. Brik, 2006. "Comparative first-principles analysis of the absorption spectra of ZnAl 2 S 4 and ZnGa 2 O 4 crystals doped with Cr 3+," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 49(3), pages 269-274, February.
    • Handle: RePEc:spr:eurphb:v:49:y:2006:i:3:p:269-274
    DOI: 10.1140/epjb/e2006-00076-2
    as

    Download full text from publisher

    File URL: http://hdl.handle.net/10.1140/epjb/e2006-00076-2
    Download Restriction: Access to full text is restricted to subscribers.
    File URL: https://libkey.io/10.1140/epjb/e2006-00076-2?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:spr:eurphb:v:49:y:2006:i:3:p:269-274. 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.