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Authors: D. BENEA.
DOI: 10.24193/subbphys.2021.01
Published Online: 2021-12-30
Published Print: 2021-12-30
pp. 9-17
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Theoretical investigations on the electronic and magnetic properties (magnetic moments, magneto-crystalline anisotropy, exchange-coupling parameters) of the PrFe11-xCoxTi (x = 0 – 3) and Pr0.8Zr0.2Fe11Ti alloys are presented. Our calculations show that Co for Fe doping in PrFe11-xCoxTi maximize the calculated total magnetic moment and magnetocrystalline anisotropy energy (MAE) for x = 1. The calculated exchange-coupling parameters for the first neighbours of each Fe site (8i, 8j and 8f) show an increase by increasing the Co content suggesting higher Curie temperatures for Co doped PrFe11Ti-based alloys. On the other hand, the Zr for Y substitution in Pr1-yZryFe11Ti (y = 0 - 0.2) decreases MAE without a noticeable decrease of the calculated total magnetic moment. Zr doping has opposite effects on the exchange coupling parameters Jij for different spin pairs. As consequence, any significant changes of the Curie temperatures are predicted for Zr doped PrFe11Ti-based alloys in the investigated doping range.
Keywords: A. ab-initio calculations; B. magneto-crystalline anisotropy; C. magnetization; D. rare earth magnets.
