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Dynamical mean-field theory and its applications in correlated transition-metal oxides.

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If you have a question about this talk, please contact Dr Sun-Woo Kim.

Strongly electronic correlation effects stem from the Coulomb interactions between electrons, and the localization of d- and/or f-orbitals in transition-metal and rare-earth elements. These effects are generally considered as the driving force behind various novel quantum states in correlated oxide systems, such as Mott-insulator transition and unconventional superconductivity. Density-functional theory (DFT), relying on a single-particle approximation, faces limitations in capturing dynamic correlation effects. Dynamical mean-field theory (DMFT) has emerged as an effective approach to describe dynamic correlation effects in solids, addressing the deficiencies of standard DFT method. In this presentation, I will provide a brief overview of the principles and computational workflow of DFT +DMFT method. Additionally, I will introduce several applications of DMFT in the study of strongly correlated oxides, including (i) nickelate superconductors and (ii) transition-metal oxide transparent conductors, demonstrating the efficacy of DMFT in understanding dynamic correlation effects in materials.

This talk is part of the Lennard-Jones Centre series.

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