Journal of Superconductivity and Novel Magnetism

, Volume 26, Issue 7, pp 2429–2434

Magnetic and Electronic Properties of Point Defects in ZrO2

  • M. Boujnah
  • H. Labrim
  • K. Allam
  • A. Belhaj
  • A. Benyoussef
  • A. El Kenz
  • B. Belhorma
  • A. El Bouari
Original Paper

DOI: 10.1007/s10948-012-1826-4

Cite this article as:
Boujnah, M., Labrim, H., Allam, K. et al. J Supercond Nov Magn (2013) 26: 2429. doi:10.1007/s10948-012-1826-4

Abstract

Using the Korringa–Kohn–Rostoker Coherent Potential Approximation (KKR-CPA) method in connection with the Generalized Gradient Approximation (GGA), we study the magnetic and electronic properties of different point defects in cubic ZrO2. In particular, we discuss the zirconium interstitial (Zri), zirconium antisite (ZrO), zirconium vacancy (VZr), oxygen interstitial (Oi), oxygen antisite (OZr), and oxygen vacancy (VO) defects. It has been shown that oxygen vacancy and zirconium interstitial (VO, Zri) are n-type, while the other point defects are p-type. The magnetic moments are observed only in the oxygen interstitial and antisite (Oi, OZr) cases. The corresponding ferromagnetic states are more stable than the spin–glass states. It has been found that the mechanism responsible of such stabilities is the double exchange.

Based on Mean Field Approximation (MFA), the Curie temperature (TC) is estimated. Moreover, it has been found that the Oi and OZr defects provide half-metallic properties being the responsible for ferromagnetism.

Keywords

Native point defects Diluted magnetic semiconductors Curie temperature ZrO2 Half-metal Double-exchange mechanism KKR-CPA method 

Copyright information

© Springer Science+Business Media New York 2012

Authors and Affiliations

  • M. Boujnah
    • 1
  • H. Labrim
    • 2
  • K. Allam
    • 3
  • A. Belhaj
    • 2
  • A. Benyoussef
    • 1
    • 4
    • 5
  • A. El Kenz
    • 1
  • B. Belhorma
    • 2
  • A. El Bouari
    • 3
  1. 1.Laboratory of Magnetism and Physics of High Energies, URAC 12, Department of Physics, Faculty of SciencesUniversity Mohammed VRabatMorocco
  2. 2.National Centre for EnergySciences and Nuclear TechniquesRabatMorocco
  3. 3.Laboratoire de Chimie des Matériaux SolidesFaculté des Sciences Ben M’SikCasablancaMorocco
  4. 4.Institute of Nanomaterials and NanotechnologMASCIR FoundationRabatMorocco
  5. 5.Hassan II Academy of Science and TechnologyRabatMorocco

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