Speaker
Alexander Hampel
(ETHZ - ETH Zurich)
Description
Perovskite rare-earth nickelates, $R$NiO$_3$, display a rich and only partially understood phase diagram, where all compounds with R from Pr to Lu undergo a metal-insulator transition (MIT) that is accompanied by a structural distortion. We use density functional theory (DFT) and its extensions (DFT+U, DFT+DMFT), combined with symmetry-based distortion mode analysis to explore the interplay between lattice distortions, magnetic order, and electronic correlation effects in rare-earth nickelates. Thereby, we want to explore the capabilities of the DFT+DMFT method to describe complex materials with coupled electronic and structural degrees of freedom.
Authors
Alexander Hampel
(ETHZ - ETH Zurich)
Prof.
Claude Ederer
(ETH Zurich)
