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