Regensburg 2010 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 55: Density functional theory and beyond for real materials II

O 55.4: Vortrag

Mittwoch, 24. März 2010, 15:45–16:00, H34

All-electron GW calculations for perovskite 3d transition-metal oxides LaTMO₃ — •Andreas Gierlich, Christoph Friedrich, and Stefan Blügel — Institut für Festkörperforschung and Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany

The LaTMO₃ family of compounds, where TM is a 3d transition metal, shows a large variety of electronic and magnetic properties. It comprises Mott and band insulators, antiferromagnets, and metals. The rich diversity of properties originates from the interplay between the localization of the 3d electrons and their hybridization with O 2p states in the presence of crystal fields and Hund’s rule physics. Standard density-functional calculations within the local-spin-density approximation often fail even qualitatively in describing the electronic structure of these correlated materials. To treat the band structure and electronic correlation on the same footing from first principles we employ the GW approximation for the electronic self-energy. We use our recently developed implementation (http://www.flapw.de/spex) in the all-electron full-potential linearized-augmented-planewave (FLAPW) method. Within this method a large variety of materials can be treated, including d- and f-electron systems, oxides and magnetic systems, and thus it is particularly suited for the LaTMO₃ family. We present and discuss first results.