Fyzikální ústav Akademie věd ČR

We develop and apply the novel computational scheme LDA+DMFT to study materials with correlated electrons from first principles. LDA+DMFT is based on a combination of conventional band-structure methods, e.g., the local density approximation (LDA), with the dynamical mean-field theory (DMFT) for correlated electron systems. This allows us to capture quantum-mechanical and thermal spin, charge and orbital fluctuations and describe correlation driven metal-insulator transitions or formation of various types of long-range order, e.g. magnetic or orbital. The studied materials involve mostly but not only transition-metal oxides.