Comparing quasiparticle GW plus DMFT and LDA plus DMFT for the test bed material SrVO3

C. Taranto (Korresp. Autor*in), M. Kaltak, N. Parragh, G. Sangiovanni, G. Kresse, A. Toschi, K. Held

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

Abstract

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.
OriginalspracheEnglisch
Aufsatznummer165119
Seitenumfang7
FachzeitschriftPhysical Review B
Jahrgang88
Ausgabenummer16
DOIs
PublikationsstatusVeröffentlicht - 11 Okt. 2013

ÖFOS 2012

  • 103009 Festkörperphysik
  • 103015 Kondensierte Materie
  • 103025 Quantenmechanik
  • 103036 Theoretische Physik

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