Die u:cris Detailansicht:
Comparing quasiparticle GW plus DMFT and LDA plus DMFT for the test bed material SrVO3
- Autor(en)
- C. Taranto, M. Kaltak, N. Parragh, G. Sangiovanni, G. Kresse, A. Toschi, K. Held
- Abstrakt
We have implemented the quasiparticle GW+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. To this end, a quasiparticle Hermitization of the G0W0
self-energy a lá Kotani-Schilfgaarde is employed, and the interaction
values are obtained from the locally unscreened random phase
approximation (RPA) using a projection onto Wannier orbitals. We compare
quasiparticle GW+DMFT and local density approximation (LDA)+DMFT against each other and against experiment for SrVO3. We observe 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 agree
well with experiment. Noteworthy, the quasiparticle GW+DMFT better reproduces the position of the lower Hubbard side band.
- Organisation(en)
- Computergestützte Materialphysik
- Externe Organisation(en)
- Technische Universität Wien, Julius-Maximilians-Universität Würzburg
- Journal
- Physical Review B
- Band
- 88
- Anzahl der Seiten
- 7
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.88.165119
- Publikationsdatum
- 10-2013
- Peer-reviewed
- Ja
- ÖFOS 2012
- 103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik
- Schlagwörter
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/37481366-9624-4024-b51b-7e8ea4e1d533