support@kaust.edu.sa
+966 (12) 808-3463
  • العربية
logo-black
  • Home
  • People
    • Current
    • Alumni
  • Publications
    • 2021
    • 2020
    • 2019
    • 2018
    • 2017
    • 2016
    • 2015
    • 2014
    • 2013
    • 2012
    • 2011
    • 2010
    • 2009
  • Research
    • Current Research
  • Collaboration
  • News
  • Facilities
  • Join us
  • Contact us
  • Conferences
Semiconductor and Material Spectroscopy Laboratory
breadcrumb-bg

Structural and magnetic properties of Gd-doped ZnO

  1. Publications
  • Clear filters

Structural and magnetic properties of Gd-doped ZnO

by Ioannis Bantounas, Venkatesh Singaravelu, Iman Salem Roqan, Udo Schwingenschloegl
Year: 2014

Bibliography

I. Bantounas, V. Singaravelu, I. S. Roqan and Udo Schwingenschlogl, Structural and magnetic properties of Gd-doped ZnO, J. Mater.Chem.C2,10331 2014.

Abstract

We use density functional theory to investigate structural and magnetic properties of Gd doped ZnO, accounting for the impurity 4f states using the GGA + U method. i We calculate the binding energy of forming [Gd–Gd] dimers, [VO − GdZn] and [VZn − GdZn] complexes and find that while the formation of [VZn − GdZn] is favourable, [GdZn − GdZn] and [VO − GdZn] complexes are less likely to form. Next, ii we investigate the spacial arrangement of two andthree GdZn impurities in a 3 × 3 × 2 supercell and find that the magnetic impurities are energetically favourable when occupying distant lattice sites. Finally, we study the nature of interactions between the magnetic impurities iii for Gd in nearest-neighbour and non-nearest-neighbour Zn sites, iv in the presence of Zn or O vacancies, and v with and without additional charge carriers. Our results show mainly paramagnetic behaviour. In a few cases, e.g. magnetic impurities occupying in-plane nearest-neighbour zinc sites with n-type carrier doping, weak ferromagnetic coupling is observed. This magnetic ordering is of the order of a few meV and can be easily destroyed by thermal fluctuations. We thus expect Gd:ZnO to show paramagnetic behaviour at temperatures approaching room temperature.

DOI: 10.1039/c4tc01237b

Keywords

Gd doped ZnO Density Functional Theory
logo-white

"KAUST shall be a beacon for peace, hope and reconciliation, and shall serve the people of the Kingdom and the world."

King Abdullah bin Abdulaziz Al Saud, 1924 – 2015

Contact Us

  • +966 (12) 808 4340
  • Iman.roqan@kaust.edu.sa
  • 4700 King Abdullah University of Science and Technology

    Building 3, Level 3

    Thuwal 23955-6900

    Kingdom of Saudi Arabia

Quick links

  • Join us
  • Contact us

© King Abdullah University of Science and Technology. All rights reserved

Privacy Policy
Terms of Use
Loading...