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TT: Fachverband Tiefe Temperaturen

TT 100: Correlated Electrons: Other Materials

TT 100.11: Talk

Thursday, March 19, 2015, 17:45–18:00, H 3005

Correlation driven charge and spin fluctuations in LaCoO3 — •Michael Karolak1, Manuel Izquierdo2,3,6, Serguei L. Molodtsov2,4,5, and Alexander I. Lichtenstein61Institut für Theoretische Physik und Astrophysik, Universität Würzburg, Am Hubland, 97074 Würzburg — 2European XFEL GmbH, Albert-Einstein-Ring 19, 22761 Hamburg, Germany — 3Synchrotron Soleil, L’Orme des Merisiers St-Aubin, BP-48, 91192, Gif-sur-Yvette, France — 4Institute of Experimental Physics, Technische Universität Bergakademie Freiberg, 09599 Freiberg, Germany — 5ITMO University, Kronverkskiy pr. 49, 197101 St. Petersburg, Russia — 6Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, 20355 Hamburg, Germany

The spin transition in LaCoO3 has been investigated within the DFT+DMFT formalism using continuous time quantum Monte Carlo. Calculations on the experimental rhombohedral atomic structure with two Co sites per unit cell show that an independent treatment of the Co atoms results in a ground state with charge imbalance induced by electronic correlations. Each atom shows a contribution from either a d5 or a d7 state in addition to the main d6 state. These charged states play a relevant role in the spin transition which can be understood as a low spin-high spin (LS-HS) transition with significant contributions (∼ 10%) to the LS and HS states of d5 and d7 states. A thermodynamic analysis reveals that the introduction of charge imbalance significantly lowers the total energy of the system.

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