The effect of the spin-orbit interaction on the electronic structure of magnetic materials

In order to investigate the effect of the spin-orbit interaction on strong magnetism, the authors have developed a method of electronic structure calculation which includes the spin-orbit interaction in an approximate way into the semi-relativistic LMTO Hamiltonian. In this way both the spin-orbit interaction and the magnetic exchange-correlation interaction are taken into account simultaneously in the self-consistent variational step. For a systematic study of the effect of spin-orbit interaction on the electronic structures, they have applied this method to magnetic materials including transition metals such as Fe, Co and Ni and light rare-earth metals from Ce to Gd. Orbital polarizations and the spectroscopic splitting g-factors for these materials are determined and compared with previous theoretical and experimental results.