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Berlin 2018 – scientific programme

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DS: Fachverband Dünne Schichten

DS 24: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials V (joint session O/MM/DS/TT/CPP)

DS 24.9: Talk

Wednesday, March 14, 2018, 17:15–17:30, HL 001

Real-Structure Effects and Correlation in Layered Sodium CobaltatesSophie Chauvin1,2, Silke Biermann1, Lucia Reining2, and •Claudia Rödl31Centre de Physique Théorique, École polytechnique, CNRS, Université Paris-Saclay, 91128 Palaiseau, France — 2Laboratoire des Solides Irradiés, École polytechnique, CNRS, CEA, Université Paris-Saclay, 91128 Palaiseau, France — 3Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

Na-doped layered cobaltates NaxCoO2 feature a rich phase diagram with a plethora of physical phenomena ranging from metal-insulator transitions over magnetism to charge ordering. These instabilities of the electronic structure are mostly attributed to correlation effects within the quasi-2D CoO2 layers. Here, we focus on Na2/3CoO2, a doping for which the system is metallic and exhibits an experimentally established charge disproportionation on the Co atoms.

We study the electronic properties of the CoO2 layers and investigate the impact of the intercalated Na atoms on the electronic structure in the ordered layered superstructure. The problem is tackled from an ab-initio point of view using density-functional theory (DFT) and many-body perturbation theory (MBPT). Moreover, we study the static charge-density response of the material to understand instabilities in the system. Our approach complements recent model calculations from extended dynamical mean-field theory (EDMFT). The calculated results are compared to experimental spectroscopic data.

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