Dresden 2009 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 6: Postersession Correlated Electrons: (General) Theory, Low-Dimensional Systems, Kondo Physics, Heavy Fermions, Quantum-Critical Phenomena
TT 6.1: Poster
Montag, 23. März 2009, 13:00–16:45, P1A
Magnetic and electronic properties of double perovskites La2−xSrxCoIrO6 (0 ≤ x ≤ 1) — •Narendirakumar Narayanan1,2, Robert Laskowski3, Daria Mikhailova1,2, Anatoly Senyshin1, Peter Blaha3, Karlheinz Schwarz3, Helmut Ehrenberg1,2, and Hartmut Fuess1 — 1Darmstadt University of Technology, Department of Materials Science — 2IFW Dresden, Institute for Complex Materials — 3Vienna University of Technology, Institute of Materials Chemistry
Double Perovskites (DP) A2BB’O6 with 3d transition metals at B-site and 4d or 5d transition metals at B’-site have been extensively studied due to their interesting physical properties, that could be tuned by the partial substitution of the ions involved[1-2]. The ability of Iridium to display different oxidation states and structural constraints (distortion of bond angles) on 5d orbitals, which are generally considered more extended in nature compared to the 3d or 4d ones promise interesting physical properties. We discuss the composition La2CoIrO6 in terms of density functional theory (DFT). We focus mainly on two open aspects. The first one concerns the realization of an insulating state in this material. We show that insulating state can develop only, if we apply LDA/GGA+U method for both B and B’ atoms. The second aspect concerns the magnetic properties. Calculations indicate that this DP has a non-collinear magnetic structure.
[1] K.-I. Kobayashi, T. Kimura, H. Sawada, K. Terakura and Y. Tokura, Nature 395, 677 (1998).
[2] H. Kato, T. Okuda, Y. Okimoto, Y. Tomioka, K. Oikawa, T. Kamiyama, and Y. Tokura, Phys. Rev. B 65, 144404 (2002).