Dynamical mean-field theory for real materials
Lead PI:Dr Claude Ederer
Abstract:Transition metal oxides are notoriously difficult to treat using standard approximations to density functional theory (DFT). This is due to the fact that many of these materials are either Mott insulators or are close to a Mott-insulating phase. In contrast to conventional "band-insulators", where the insulating character is due to either completely empty or completely filled electronic bands, the insulating character of Mott insulators is due to the Coulomb repulsion between electrons in partially filled bands. The physics leading to such behavior is not well accounted for in the standard approximations to DFT. However, very powerful algorithms such as dynamical mean-field theory have been developed in recent years, that allow to study the physics of Mott insulators within simplified models involving only a very small number of electronic states. In this project we combine DFT electronic structure calculations with dynamical mean-field theory. The resulting method allows to accurately describe properties of many technologically important transition metal oxides, including titanates, manganites, and cuprates.