Dresden 2020 – wissenschaftliches Programm
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TT 26.2: Vortrag
Dienstag, 17. März 2020, 14:15–14:30, HSZ 02
Strain-dependent electronic reconstruction in Sr2CoIrO6 double perovskite from DFT+U+SOC calculations — •Jiongyao Wu and Rossitza Pentcheva — Department of Physics and Center for Nanointegration (CENIDE) Universitat Duisburg-Essen, Duisburg, Germany
The double perovskite Sr2CoIrO6 (SCIO) can be regarded as a (111)-superlattice of alternating SrIrO3 (SIO) and SrCoO3 (SCO) layers. Here we explore the electronic and magnetic properties 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 the end member SIO is metallic with a quenched spin and orbital moment and bulk SCO is a G-type antiferromagnetic (AFM) insulator with spin and orbtial moment of 2.7 and 0.26 µB, respectively, the double perovskite SCIO emerges as an AFM Mott insulator with a band gap of ∼ 500 - 600 meV. Additionally, Ir acquires a spin moment of 1.5 µB pointing towards a j=1/2 Mott insulating state in SCIO, similar to other iridates. Analysis of the orbital occupation indicates substantial charge transfer from the Ir to the Co ion. Moreover, subtle changes in orbital occupation are observed as the strain is varied from compressive (aNdGaO3) to tensile (aSrTiO3).
We acknowledge funding by the German Science Foundation within CRC/TRR80, project G3.