Incorporation of the rotationally invariant LDA+U scheme into the SPR-KKR formalism: application to disordered alloys

An incorporation of the LDA + U formalism into the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) method of band-structure calculations is presented. This new approach accounts for one-particle relativistic effects in a proper way when applying the LDA + U method to get an improved description of correlation effects compared to plain LDA-based calculations. In addition, it allows to deal with disordered systems in a straight forward manner by a combination with the coherent potential approximation (CPA) alloy theory. These features are demonstrated by results obtained for fictitious ferromagnetic fcc-Uranium and the disordered alloy system FexCo1-x. (C) 2003 Elsevier Ltd. All rights reserved.