Theoretical Calculation of the Crystal Field Parameters of GdCo_5, GdFe_<12>, GdFe_<12>N, Gd2Fe_<17>, and Gd_2Fe_<17>N_3 Compounds

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The electronic structures of GdCo_5, GdFe_<12>, GdFe_<12>N, Gd_2Fe_<17>, and Gd_2Fe_<17>N_3 have been calculated self-consistently by full-potential linearized augmented plane wave method within the framework of the local spin density approximation. The second order crystal field parameters (A^0_2) at Gd-site of these compounds have been determined carefully from the calculated charge distribution. For GdCo_5, although the calculated value of A^0_2 is larger than experimental ones for SmCo_5, it is found that the crystal structure is very suitable for producing the large negative value of A^0_2. For the other compounds, the calculated values of A^0_2 except for GdFe_<12> are also larger than experimental ones. The trend of the increase of A^0_2 by introducing nitrogen is, however, in agreement with experimental results. In RFe_<11>Ti and R_2Fe_<17> (R=rare earth), the increase of the magnetocrystalline anisotropy energy by introducing nitrogen can be understood from the increase of the asphericity of charge distribution around R ion due to the bonding state between R ion and nitrogen.
社団法人日本物理学会の論文
1994-03-15