Dresden 2017 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 6: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - I

O 6.5: Vortrag

Montag, 20. März 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.

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2017 > Dresden