Berlin 2012 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 73: Focussed session: Frontiers of electronic structure theory: Strong correlations from first principles V (jointly with TT)

O 73.11: Vortrag

Donnerstag, 29. März 2012, 18:45–19:00, HE 101

Study of strontium vanadate using a dynamical cluster approximation in the linear augmented plane-wave basis — •Hunpyo Lee1, Kateryna Foyevtsova1, Johannes Ferber1, Markus Aichhorn2, Harald O. Jeschke1, and Roser Valentí11Institute of Theoretical Physics, University of Frankfurt, Frankfurt, Germany — 2Institute of Theoretical and Computational Physics, TU Graz, Graz, Austria

Even though the local density approximation in combination with a single-site dynamical mean field theory (LDA+DMFT) explains the Mott transition and the enhancement of the effective mass in real compounds, a numerical approach taking spatial correlations into account would be desirable. In this talk, we introduce a combination of LDA with dynamical cluster approximation (LDA+DCA) in the framework of the full-potential linear augmented plane-wave basis in WIEN2k and apply it to SrVO3. We compare our LDA+DCA results with LDA+DMFT as well as with angle-resolved photoemission spectra (ARPES). We find that LDA+DCA results compare better with ARPES than the LDA+DMFT results due to the inclusion of short-range spatial correlations.

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