• Fluorite-type phase of TiO$_2$ (co)-doped with (Co, Nb and Ru): first-principles calculations

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    • Keywords


      Oxide dilute magnetic semiconductors; electronic structure; magnetic properties; exchange mechanisms; Ab-initio calculations.

    • Abstract


      In this work, the effect of cobalt, niobium and ruthenium, as single and double impurities, on the structural, magnetic and electronic properties of titanium dioxide (TiO$_2$) is investigated on the basis of the Korringa Kohn Rostoker (KKR) method in combination with the coherent potential approximation (CPA). The exchange-correlation term is addressed within the generalized gradient approximation (GGA). The densities of states demonstrate a clear development of half-metallic (HM) behaviour with high spin polarization at the Fermi level (up to 100%) for the case of doping with cobalt. Furthermore, co-doping (Nb, Ru) increases the Curie temperature of TiO$_2$ to the maximum values of 542 and 440 K reached for Nb and Ru co-doped TiCoO$_2$, respectively. In these compounds, the super-exchange and doubleexchange interaction mechanisms explain the stability of ferromagnetic (FM) and anti-ferromagnetic (AFM) orders. Ourfindings confirm that these new materials have an enhanced potential for spintronic devices.

    • Author Affiliations



      1. LPHE-Modeling and Simulations, Mohammed V University in Rabat, Rabat, Morocco
      2. CPM, Centre of Physics and Mathematics, Mohammed V University in Rabat, Rabat, Morocco
      3. College of Physical and Chemical Sciences, Hassan II Academy of Sciences and Technology, Km 4, Avenue Mohammed VI, Rabat, Morocco
    • Dates

  • Bulletin of Materials Science | News

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