The electronic structure and magnetic moment of and were calculated by using the linear-combination-of-localized-pseudo-atomic-orbital (LCPAO) method. Magnetic moments of iron atoms in are enhanced by spin-orbit interaction and are in good agreement with experiments. The full relativistic treatment improves calculation of the magnetic moment. In , the total magnetic moment is , which is in good agreement with experimental data, The magnetic moment calculation obtained by using LCPAO is suitable for large-scale systems with rare-earth elements.
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