Fully relativistic spin-polarized exact muffin-tin-orbital method

Abstract

The exact muffin-tin-orbital (EMTO) method is generalized for fully relativistic (FR) spin-polarized calculations. In the present implementation we solve self-consistently the four-component Dirac equation by using the Green's function formalism. Substitutional disorder is treated within the coherent potential approximation. To obtain accurate total energies we use the full-charge density technique. We apply the FR-EMTO Green's function method to calculate the ground-state properties of $\ensuremath{\delta}\text{\ensuremath{-}}\mathrm{Pu}$. We also calculate spin and orbital magnetic moments in random bcc, fcc, and hcp $\mathrm{Fe}\ensuremath{-}\mathrm{Co}$ alloys, as well as in the B2 ordered and partially ordered phase.