While density functional theory with the standard local or semi-local approximations has been extremely successful in describing a wide variety of materials, it usually fails for so-called strongly correlated systems, which are characterized by localised electronic states. These localised states are known to suffer from a self-interaction error inherent in (semi-) local functionals.
The self-interaction correction, as suggested by Perdew and Zunger, greatly improves the description of these localised states by explicitly removing this self-interaction error. The application of the Perdew-Zunger Self-Interaction Correction (PZ-SIC) to solids has important implications by allowing electrons to be either localized (described by Wannier functions) or itinerant (described by Bloch functions). A local approximation to the PZ-SIC (L-SIC), implemented within the KKR-CPA multiple scattering method, allows the study of systems with disorder. This approach can be utilized to study spin fluctuations and finite temperature magnetism.
The Band Theory Group in Daresbury has actively developed and applied this methodology over the last years. In this talk, I will demonstrate the methodology through a variety of applications to rare earths and actinide compounds, as well as transition metal oxides. The focus of this discussion is on the calculated electronic, structural and magnetic properties of these correlated materials. The theoretical details will be discussed in a second, upcoming talk.
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