Published 2013 | Version v1
Journal article Metadata-only

Comparing GW+DMFT and LDA+DMFT for the testbed material SrVO3

Creators

  • 1. Institute for Solid State Physics, Vienna University of Technology (Austria)
  • 2. University of Vienna, Faculty of Physics and Center for Computational Materials Science (Austria)
  • 3. Institut fuer Theoretische Physik und Astrophysik, Universitaet Wuerzburg (Germany)

Description

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.

Additional details

Identifiers

URL
http://www.dpg-verhandlungen.de;

Publishing Information

Journal Title
Verhandlungen der Deutschen Physikalischen Gesellschaft
Journal Issue
Regensburg 2013 issue
Series
Also available as printed version: Verhandlungen der Deutschen Physikalischen Gesellschaft v. 48(3)
Journal Page Range
[1 p.]
ISSN
0420-0195
CODEN
VDPEAZ

Conference

Title
DPG Spring meeting of the condensed matter section (SKM) together with the divisions microprobes, radiation and medical physics and working groups industry and business, young DPG
Dates
10-15 Mar 2013
Place
Regensburg (Germany)

INIS

Country of Publication
Germany
Country of Input or Organization
Germany
INIS RN
46018097
Subject category
S36: MATERIALS SCIENCE;
Resource subtype / Literary indicator
Conference
Descriptors DEI
BAND THEORY; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; HUBBARD MODEL; MEAN-FIELD THEORY; RANDOM PHASE APPROXIMATION; STRONTIUM COMPOUNDS; V CODES; VANADATES
Descriptors DEC
ALKALINE EARTH METAL COMPOUNDS; APPROXIMATIONS; CALCULATION METHODS; COMPUTER CODES; CORRELATIONS; CRYSTAL MODELS; EVALUATION; MATHEMATICAL MODELS; OXYGEN COMPOUNDS; SIMULATION; TRANSITION ELEMENT COMPOUNDS; VANADIUM COMPOUNDS

Optional Information

Notes
Session: TT 51.3 Do 10:00; No further information available