Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session D71: Correlated Electronic Phenomena in Complex Oxide Thin Films and Interfaces
3:00 PM–6:00 PM,
Monday, March 14, 2022
Room: Hyatt Regency Hotel -Jackson Park C
Sponsoring Unit: DMP
Chair: Ankit Disa, Max Planck - NYC Center for Non-equilibrium Quantum Phenomena
Abstract: D71.00002 : A DFT+DMFT perspective on correlated oxide interfaces*
3:12 PM–3:48 PM
In this talk, I will describe our recent theoretical efforts in exploring interface phenomena in strongly interacting systems using a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). I will review electronic and structural interface reconstruction mechanisms connected to thin film geometries, substrate and interface effects in light of electronic structure modelling.
One example is the Hund’s metal Sr2RuO4, for which it has been shown that the application of uniaxial compressive strain induces a Lifshitz transition of the Fermi surface due to a van Hove singularity in the vicinity of the Fermi level. I will report on our advances to study the strain-induced changes in the Fermi surface topology, employing the recently developed Fork Tensor-Product States impurity solver, which allows for a full treatment of spin-orbit coupling within DMFT. As a second example I will address multilayers composed of the Mott insulator LaVO3 and the correlated metal SrVO3, which acts as a layerwise dopant.
I will discuss the length scales of structural and electronic couplings and address recent advances in tackling numerical challenges associated with the DMFT embedding.
 D. Bauernfeind et al., Phys. Rev. X 7, 031013 (2017)
*This work was supported by ETH Zurich and the Swiss National Science Foundation through NCCR-MARVEL. Calculations were performed on the cluster "Piz Daint" hosted by the Swiss National Supercomputing Centre. The Flatiron Institute is a division of the Simons Foundation.
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