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