IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v92y2019i10d10.1140_epjb_e2019-100363-5.html
   My bibliography  Save this article

Symmetry considerations on band filling and first optical transition in NiO

Author

Listed:
  • John E. Petersen

    (Texas State University)

  • Luisa M. Scolfaro

    (Texas State University)

  • Pablo D. Borges

    (Texas State University
    Instituto de Ciencias Exatas e Tecnologia, Universidade Federal de Vicosa, Campus de Rio Paranaíba)

  • Wilhelmus J. Geerts

    (Texas State University)

Abstract

Recent theoretical works on NiO have not agreed upon the nature of the first optical transition. By altering band filling – with highly concentrated O vacancies and Fe impurities – here, the orbital density of states is changed near the Fermi energy. The variation in optical properties, relative to the changes in orbital character, along with group theory analysis of hybridized orbitals, provides new insight when evaluating the first optical transition of NiO. Here, based on density functional theory, the first optical transition is found to have two possibilities – either superexchange site-hopping or a transition from the hybridized eg state to the hybridized a1u state, rather than the intra-atomic transitions which are causing disagreement in the recent literature. Graphical abstract

Suggested Citation

  • John E. Petersen & Luisa M. Scolfaro & Pablo D. Borges & Wilhelmus J. Geerts, 2019. "Symmetry considerations on band filling and first optical transition in NiO," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 92(10), pages 1-7, October.
    • Handle: RePEc:spr:eurphb:v:92:y:2019:i:10:d:10.1140_epjb_e2019-100363-5
    DOI: 10.1140/epjb/e2019-100363-5
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/e2019-100363-5
    File Function: Abstract
    Download Restriction: Access to the full text of the articles in this series is restricted.
    File URL: https://libkey.io/10.1140/epjb/e2019-100363-5?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

    Keywords

    Computational Methods;

    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:92:y:2019:i:10:d:10.1140_epjb_e2019-100363-5. 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.