A perturbative DFT approach for magnetic anisotropy

Abstract We develop a perturbative formalism for computing magnetocrystalline anisotropy within density functional theory and the magnetic force theorem. Instead of computing eigenvalues of the spin–orbit Hamiltonian for selected spin polarizations, as in the conventional “force theorem” approach, we show that the effect can be cast into a redefined form of the spin–orbit operator. This allows to separate the large eigenvalue shift due to spin-orbit interaction common for both polarizations from the much smaller magnetic anisotropy splitting. As a consequence the anisotropy splitting may by considered as a perturbation.