Ab initio calculation of the optical and magneto-optical properties of moderately correlated magnetic solids

An approach for the calculation of the optical and magneto-optical properties of solids based on the one-particle Green function is introduced in the framework of the linear muffin-tin orbital (LMTO) method. The approach keeps all advantages of the more accurate Korringa-Kohn-Rostoker (KKR) scheme as the possibility to account for many-body effects in terms of the non-local energy-dependent self-energy but is numerically much more efficient. In particular an incorporation of the single-site self-energy coming from the dynamical mean-field theory (DMFT) is implemented. An application of the approach to bulk Ni and Fe showed rather good agreement with the experimental data, in contrast with the results of standard local spin density approximation (LSDA) computations. (C) 2003 Elsevier B.V. All rights reserved.