Regensburg 2010 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 27: CE: Poster Session

TT 27.36: Poster

Wednesday, March 24, 2010, 14:00–18:00, Poster D1

LDA+DMFT study of LaCoO₃ — •Evgeny Gorelov and Eva Pavarini — IFF and IAS, Forschungszentrum Jülich, 52425 Jülich

LaCoO₃ has attracted a lot of attention because of its spin-state transitions, the nature of which has been debated since decades. In this work we study LaCoO₃ by means of the LDA+DMFT (local-density approximation + dynamical mean-field theory) method. Using the downfolding procedure based on the N-th Order Muffin-Tin Orbital approach, we calculate ab-initio 3d Wannier functions and construct the corresponding 5-band Hubbard model. We solve this model within dynamical mean-field approximation. We use the weak-coupling CT-quantum Monte Carlo method as impurity solver; this allows us to take into account the full rotationally-invariant Coulomb interaction, including the pair-hopping and spin-flip terms. We also retain the full self-energy matrix in orbital space. We analyze the competition between crystal-field splitting and Hund’s rule coupling.