IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v91y2018i4d10.1140_epjb_e2018-80513-3.html
   My bibliography  Save this article

Magnetism of CrO overlayers on Fe(001)bcc surface: first principles calculations

Author

Listed:
  • Raúl Enrique Félix-Medina

    (Facultad de Ciencias Físico-Matemáticas de la Universidad Autónoma de Sinaloa)

  • Manuel Andrés Leyva-Lucero

    (Facultad de Ciencias Físico-Matemáticas de la Universidad Autónoma de Sinaloa)

  • Salvador Meza-Aguilar

    (Facultad de Ciencias Físico-Matemáticas de la Universidad Autónoma de Sinaloa)

  • Claude Demangeat

    (UFR de Physique et d’Ingénierie, 3 rue de l’Université)

Abstract

Riva et al. [Surf. Sci. 621, 55 (2014)] as well as Calloni et al. [J. Phys.: Condens. Matter 26, 445001 (2014)] have studied the oxydation of Cr films deposited on Fe(001)bcc through low-energy electron diffraction, Auger electron spectroscopy and scanning tunneling microscopy. In the present work we perform a density functional approach within Quantum Expresso code in order to study structural and magnetic properties of CrO overlayers on Fe(001)bcc. The calculations are performed using DFT+U. The investigated systems include O/Cr/Fe(001)bcc, Cr/O/Fe(001)bcc, Cr0.25O0.75/Fe(001)bcc, as well as the O coverage O x /Cr/Fe(001)bcc (x = 0.25; 0.50). We have found that the ordered CrO overlayer presents an antiferromagnetic coupling between Cr and Fe atoms. The O atoms are located closer to the Fe atoms of the surface than the Cr atoms. The ground state of the systems O/Cr/Fe(001)bcc and Cr/O/Fe(001)bcc corresponds to the O/Cr/Fe(001)bcc system with a magnetic coupling c(2 × 2). The effect of the O monolayer on Cr/Fe(001)bcc changes the ground state from p(1 × 1) ↓ to c(2 × 2) and produces an enhancement of the magnetic moments. The O x overlayer on Cr/Fe(001)bcc produces an enhancement of the Cr magnetic moments.

Suggested Citation

  • Raúl Enrique Félix-Medina & Manuel Andrés Leyva-Lucero & Salvador Meza-Aguilar & Claude Demangeat, 2018. "Magnetism of CrO overlayers on Fe(001)bcc surface: first principles calculations," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(4), pages 1-8, April.
  • Handle: RePEc:spr:eurphb:v:91:y:2018:i:4:d:10.1140_epjb_e2018-80513-3
    DOI: 10.1140/epjb/e2018-80513-3
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/e2018-80513-3
    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/e2018-80513-3?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

    Solid State and Materials;

    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:91:y:2018:i:4:d:10.1140_epjb_e2018-80513-3. 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.