Regensburg 2013 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 51: Correlated Electrons: General Theory 1

TT 51.3: Vortrag

Donnerstag, 14. März 2013, 10:00–10:15, H6

Comparing GW+DMFT and LDA+DMFT for the testbed material SrVO₃ — •Ciro Taranto¹, Merzuk Kaltak², Nicolaus Parragh³, Giorgio Sangiovanni³, Georg Kresse², Alessandro Toschi¹, and Karsten Held¹ — ¹Institute for Solid State Physics, Vienna University of Technology, 1040 Vienna, Austria — ²University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria — ³Institut für Theoretische Physik und Astrophysik, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany

We have implemented the GW+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. Employing the interaction values obtained from the locally unscreened random phase approximation (RPA), we compare GW+DMFT and LDA+DMFT against each other and against experiment for SrVO₃. We observed a partial compensation of stronger electronic correlations due to the reduced GW bandwidth and weaker correlations due to a larger screening of the RPA interaction, so that the obtained spectra are quite similar and well agree with experiment. Noteworthily, the GW+DMFT better reproduces the position of the lower Hubbard side band.