Journal
SOLID STATE COMMUNICATIONS
Volume 127, Issue 6, Pages 443-446Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0038-1098(03)00455-1
Keywords
disordered alloys; correlated electrons; electron-electron interactions; LDA plus V method
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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.
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