Possible Origin of Ferromagnetism in Transition Metal Doped Zirconia
We have studied the electronic structure and magnetic properties of cubic zirconia (c-ZrO2) with cobalt (Co) or nickel (Ni) doping using density functional theory (DFT) calculations. The pure c-ZrO2 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-ZrO2. And the isolated Co atom can introduce a magnetic moment of about 0.98 μ B, while the Ni atom is 2.85 μ 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 2g orbitals under the ligand field of O h group in Co- or Ni-doped c-ZrO2. 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-ZrO2 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-ZrO2 are always coupled ferromagnetically at all distances. So we can conclude that the Ni-doped c-ZrO2 is more suitable for spintronic material than Co doping. These results are significant for spintronics.
KeywordsZrO2 Magnetism Transition-metal doped Spintronics First principle
This work was supported by the Science and Technology Research Project of Hebei Higher Education, China (Grant No. ZD2016042), the Natural Science Foundation of Hebei, China (Grant No. F2017208031), Innovative Training Program for College Students (Grant No. 201710082036), and the Natural Science Foundation of Nation, China (Grant No. 51674096).
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