Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 16: Electronic Structure and Spin-Orbit Interaction II

O 16.4: Vortrag

Montag, 31. März 2014, 16:45–17:00, GER 38

The role of spin-orbit coupling in the electronic structure of bulk and thin film CaIrO3 — •Kerstin Dörr, Yuriy Mokrousov, Stefan Blügel, and Marjana Lezaic — Peter Grünberg Institut, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Transition-metal oxides (TMO) feature a multitude of interesting properties, such as metal-insulator transitions or high-temperature superconductivity. Furthermore, Mott physics plays a major role, with an enhanced onsite Coulomb repulsion U driving the system into an insulating state. While this is true for well-studied 3d TMOs, in 5d TMOs the situation is different owing to larger extent of d-orbitals and reduced values of U. On the other hand the large atomic number of 5d elements promotes strong spin-orbit coupling (SOC). The interplay between strong SOC and small Coulomb repulsion can drive the 5d TMOs into a novel spin-orbital Mott state. Here, we investigate these effects in Iridium-based TMOs from first principles calculations using the full-potential linearized augmented plane-wave method [1]. In particular, we focus on the perovskite and postperovskite phases of CaIrO3 and investigate the modifications of their bulk bandstructures in thin films.

[1] www.flapw.de

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