Calculation of electronic structures and magnetic moments of Nd_2Fe_(14)B and Dy_2Fe_(14)B by using linear-combination-of-pseudo-atomic-orbital method

摘要

The electronic structure and magnetic moment of Nd_2Fe_(14)B and Dy_2Fe_(14)B were calculated by using the linear-combination-of-localized-pseudo-atomic-orbital (LCPAO) method. Magnetic moments of iron atoms in Nd_2Fe_(14)B are enhanced by spin-orbit interaction and are in good agreement with experiments. The full relativistic treatment improves calculation of the magnetic moment. In Dy_2Fe_(14)B, 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.