Abstract
The aim of this work is to probe the magnetic properties of the compound ZrO2 doped by Mn and Fe, respectively. We have studied such properties of this system using the combination of the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA). The stability between the ferromagnetic and the spin-glass states is discussed by comparing their total energies. We have shown that the Zr substituted with Mn/Fe induces ferromagnetism in the compound. Therefore, the half-metallic characteristics have been investigated. Additionally, we have calculated the polarization using the density of carriers for each concentration. Besides, we have applied the mean-field approximation to estimate the high Curie temperature (TC) for concentrations approximately around the percolation threshold. The computed Curie temperatures are found to be higher than the room temperature in the both cases of Mn/Fe. These properties make these compounds as potential candidates for spintronics materials. Finally, we have studied the fluctuations of the crystal field and the exchange splittings as a function of the impurity concentrations.
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