Abstract
The magnetism and magnetic anisotropy of the rare–earth (RE) atom–substituted Fe4N are investigated by first–principles calculations. It is found that the substitution of one RE atom results in an antiferromagnetic coupling with the Fe atoms. The 4f–3d exchange interaction has an important influence on the density of states of Fe near the Fermi level. PrFe3N and NdFe3N with a tetragonal structure exhibit giant magnetic anisotropy energy larger than 5 meV/atom. The magnetic anisotropy depends on the distribution of partial states of d or f orbital near the Fermi level. As Eu substitutes Fe in Fe4N, the magnetic moment of Eu3FeN even exceeds 23 μB. Our theoretical predictions point out the possibilities of tuning the magnetism and magnetic anisotropy of Fe4N upon RE doping.
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