Joint annual meeting of Swiss and Austrian Physical Societies 2017

【602】 Breathing mode distortion and magnetic order in rare-earth nickelates RNiO3

23 Aug 2017, 14:30

15m

Talk Correlated-Electron Physics in Transition-Metal Oxides Correlated-Electron Physics in Transition-Metal Oxides

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.