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TT: Fachverband Tiefe Temperaturen

TT 80: Low-Dimensional Systems: Oxide Hetero-Interfaces

TT 80.1: Vortrag

Freitag, 24. März 2017, 09:30–09:45, HSZ 103

Metal-Insulator Transition in CaVO₃ Thin Films from DFT+DMFT — •Sophie Beck, Gabriele Sclauzero, and Claude Ederer — Materials Theory, ETH Zürich, Switzerland

The wide variety of interesting phenomena and functionalities of complex oxide thin films and heterostructures is generally determined by a number of different factors, such as substrate-induced epitaxial strain, dimensional confinement, interface-related effects, or defects. Here, we investigate the effects of epitaxial strain, dimensional confinement, as well as interface and surface effects on the electronic properties of the correlated metal CaVO₃ using a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We show that tensile epitaxial strain can induce a metal-insulator transition in CaVO₃, and we demonstrate that this strain effect cooperates with a similar tendency originating from the finite thickness of the thin film. The latter effect, however, is quantitatively only relevant in the ultra-thin limit. Furthermore, we also address the influence of the substrate-film interface in CaVO₃/LaAlO₃ heterostructures.