Berlin 2018 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 28: Complex Oxides: Bulk Properties, Surfaces and Interfaces (joint session TT/MA/KFM)

KFM 28.6: Vortrag

Freitag, 16. März 2018, 10:45–11:00, H 0110

Metal-Insulator Transition in Thin Films and Multilayers of Early Transition Metal Oxides from DFT+DMFT — •Sophie D. Beck and Claude Ederer — Materials Theory, ETH Zürich, Zurich, 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 systematically study the interplay between these effects in thin films and multilayers composed of materials such as correlated metals, Mott insulators and band insulators, using a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). In particular, we investigate the evolution of octahedral rotations across interfaces between two materials with different rotation angles and/or tilt systems, and how this affects the range of electronic reconstruction in the interfacial region. We then show that these effecs can give rise to phenomena such as metallic interfaces in multilayers of two Mott insulators LaVO₃ and LaTiO₃ up to a metal-insulator transition in the correlated metal CaVO₃, for which we find that both tensile strain or reduced film thickness can lead to a strong quasiparticle renormalization.