Abstract
By introducing the spin-orbit coupling, the first constant of the magnetocrystalline energy of bcc Fe has been evaluated, using 284 nonequivalent points of the Brillouin zone. Previous results obtained with the tight-binding approximation are used. is found to be positive, in agreement with the experimental data on the directions of easy magnetization, but its value is lower than expected. The -electron charge distributions for the and symmetries are given as a function of energy. Both the charge and spin densities show the same kind of deviation from spherical symmetry as the ones deduced, respectively, by x-ray and neutron-diffraction experimental results. Finally, the shape of Fermi surface in paramagnetic and ferromagnetic bcc Fe is suggested.
- Received 17 March 1967
DOI:https://doi.org/10.1103/PhysRev.163.497
©1967 American Physical Society