Using our newly developed state tracking method and eliminating the coupling between quasidegenerate pairs of states at the Fermi surface in advance, highly stable and precise results for the magneto-crystalline anisotropy energy are obtained for a Co monolayer film in a first principles calculation with a small number of k points (421 in the full Brillouin zone). The easy direction of magnetization is found to lie in the layer plane in contrast to the Fe monolayer when both match their lattice constant to the same Cu(001) substrate. This result is explained in terms of their electron occupation and differences in the spin-orbit coupling between their occupied and empty states.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)