Possible Origin of Ferromagnetism in Transition Metal Doped Zirconia
- Hebei University of Science and Technology, School of Information Science and Engineering (China)
- Hebei University of Science and Technology, School of Science (China)
- Hebei Vocational College of Politics and Law, Department of Construction Engineering (China)
We have studied the electronic structure and magnetic properties of cubic zirconia (c-ZrO{sub 2}) with cobalt (Co) or nickel (Ni) doping using density functional theory (DFT) calculations. The pure c-ZrO{sub 2} is a nonmagnetic insulator with a wide bandgap. The calculated results reveal that isolated Co or Ni atom can both produce the local magnetic moment in c-ZrO{sub 2}. And the isolated Co atom can introduce a magnetic moment of about 0.98 μ{sub B}, while the Ni atom is 2.85 μ{sub B}. The impurity peaks can be formed in the bandgap. Our studies show that the magnetic moments mainly result from d orbitals of the impurity atoms. And the spin-up electrons will be arranged in t{sub 2g} orbitals under the ligand field of O{sub h} group in Co- or Ni-doped c-ZrO{sub 2}. Obviously, this will lead to a high-spin state (S = 1/2 or 1). The studies of magnetic coupling reveal that the two Co atoms in c-ZrO{sub 2} are not always coupled ferromagnetically at different distances. And the system will be in a spin singlet state (S = 0) when the distance is 6.209 or 7.170 Å between two Co atoms. However, the two Ni atoms in c-ZrO{sub 2} are always coupled ferromagnetically at all distances. So we can conclude that the Ni-doped c-ZrO{sub 2} is more suitable for spintronic material than Co doping. These results are significant for spintronics.
- OSTI ID:
- 22773881
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 8; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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