Dresden 2020 – scientific programme
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MA: Fachverband Magnetismus
MA 33: Correlation Theory I
MA 33.8: Talk
Wednesday, March 18, 2020, 11:30–11:45, HSZ 403
Ab-initio calculations of magnetic properties of Ba2YIrO6 — •Hermann Schnait — TU Graz
The strongly correlated double perovskite Ba2YIrO6 (electronic configuration 5d4) shows unexpected magnetic properties in experiment. We investigate this behaviour using DFT+DMFT techniques including spin-orbit coupling, within the t2g manifold.
As some experiments claim a magnetic ordering temperature of about 3K and CTQMC impurity solvers would not be able to yield results in this regime, a novel MPS-based solver for multi-orbital systems (Fork-Tensor Product States - FTPS) is employed for T=0K calculations. The magnetic moment is measured both at T=0K and at finite temperatures and possible long-range antiferromagnetic ordering is investigated.