Calculation of electronic structures and magnetic moments of Nd2Fe14B and Dy2Fe14B by using linear-combination-of-pseudo-atomic-orbital method

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 12.75 mu(B)/f.u., which is in good agreement with experimental data, 11.3 mu(B)/f.u. The magnetic moment calculation obtained by using LCPAO is suitable for large-scale systems with rare-earth elements. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3068458]