Dresden 2017 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 8: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - I (joint session DS, HL, MA, MM, O, TT, organized by O)

TT 8.5: Talk

Monday, March 20, 2017, 11:30–11:45, GER 38

Bond Disproportionation in Rare-Earth Nickelates: Describing Lattice Distortions within DFT+DMFT — •Alexander Hampel and Claude Ederer — Materials Theory, ETH Zürich, Switzerland

Perovskite rare-earth nickelates, RNiO₃, 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. This distortion breaks the symmetry between formerly equivalent Ni sites and can (in the simplest picture) be understood as a charge disproportionation of the Ni³⁺ cations into Ni²⁺ and Ni⁴⁺. Here, 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 by comparing with DFT+U results and available experimental data.