Regensburg 2019 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 17: Poster Session: Correlated Electrons 1

TT 17.24: Poster

Montag, 1. April 2019, 15:00–18:30, Poster D

Strain-dependent electronic and magnetic properties of Sr₂CoIrO₆ double perovskite from DFT+U+SOC calculations — •Jiongyao Wu and Rossitza Pentcheva — Faculty of Physics and Centre for Nanointegration (CENIDE), University of Duisburg-Essen, Duisburg

The electronic and magnetic properties of the double perovskite Sr₂CoIrO₆ (SCIO) are explored and compared to the end members SrIrO₃ (SIO) and SrCoO₃ (SCO) in the framework of density functional theory (DFT) including a Hubbard U term and spin-orbit coupling (SOC) with the PBEsol exchange correlation functional. While bulk SIO is metallic with a quenched spin and orbital moment, strong changes are observed for SCIO which shows insulating behavior with a band gap of ∼ 200 meV and an Ir spin moment of 1.62 µ_B pointing towards a j=1/2 Mott insulating state in the double perovskite. We analyze the electronic reconstruction in this system and furthermore consider the effect of strain on the electronic and structural properties of SCIO by varying the lateral lattice constant from the one of NdGaO₃ (compressive), through SrTiO₃ (unstrained) to GdScO₃ (tensile).

We acknowledge funding by the German Science Foundation within CRC/TRR80, project G3.