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TT: Fachverband Tiefe Temperaturen

TT 32: Correlated Electrons: Poster Session

TT 32.37: Poster

Donnerstag, 28. Februar 2008, 14:00–18:00, Poster B

Correlated band structure of 3d² vanadates — •David Heilmann and Eva Pavarini — Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich

We study the correlated band structure and the momentum-resolved spectra for 3d² vanadates, like LaVO₃ and YVO₃, using a combination of a first-principles technique and Dynamical Mean-Field Theory with a Monte Carlo impurity solver.

The self-energy for the effective 3d bands is calculated using Maximum-Entropy spectral analysis of the Monte Carlo results and a self-consistent procedure. We use this self-energy to calculate the full momentum-resolved spectrum and the correlated band structure, which we compare to available spectroscopy experimental results. We also discuss the effects of the lattice distortions and chemistry.