Electronic structure of strongly correlated materials

V. I. Anisimov

ABSTRACT

Narrow band materials (transition metals and rare‐earth elements compounds) often reveal anomalous physical properties. Their electronic structure is strongly renormalized by correlation effects due to Coulomb interaction between electrons. These effects can not be described by one‐electron approximation methods such as Density Functional Theory (DFT) and more elaborated approaches developed for many‐electron problems are needed here. In the present lectures we describe how to construct starting from DFT calculations the Hamiltonian in Wannier functions basis containing kinetic energy and Coulomb interaction terms and to solve the corresponding problem in static mean‐field approximation (LDA+U method) and Dynamical Mean‐Filed Theory (LDA+DMFT method). Application results for various real materials are presented.

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http://aip.scitation.org.sci-hub.cc/doi/abs/10.1063/1.3518902