The electronic structure and magnetic moment of Nd2Fe14B and Dy2Fe14B were calculated by using the linear-combination-of-localized-pseudo-atomic-orbital (LCPAO) method. Magnetic moments of iron atoms in Nd2Fe14B are enhanced by spin-orbit interaction and are in good agreement with experiments. The full relativistic treatment improves calculation of the magnetic moment. In Dy2Fe14B, the total magnetic moment is 12.75μB/f.u., which is in good agreement with experimental data, 11.3μB/f.u. The magnetic moment calculation obtained by using LCPAO is suitable for large-scale systems with rare-earth elements.

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