Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 55: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials V (joint session O/MM/DS/TT/CPP)

CPP 55.4: Vortrag

Mittwoch, 14. März 2018, 16:00–16:15, HL 001

Describing the coupled structural and metal-insulator transition in rare-earth nickelates with DFT+DMFT — •Alexander Hampel and Claude Ederer — Materials Theory, ETH Zürich, Switzerland

Perovskite rare-earth nickelates, RNiO₃, display a rich 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 is related to a charge disproportionation driven by correlation effects, resulting in an insulating state. Here, we employ density functional theory together with dynamical mean field theory (DFT+DMFT) to explore the interplay between lattice distortions and electronic correlation effects in these compounds. By utilizing a symmetry-based distortion mode analysis, we are able to isolate the specific lattice distortion occurring at the phase transition. Calculating total energies within DFT+DMFT then allows us to relax the structures with respect to this distortion. We find, that the resulting distortion amplitudes and its variation across the series are in good agreement with experimental results. Our work highlights the capabilities of the DFT+DMFT method to describe complex materials with coupled electronic and structural degrees of freedom.