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

Article

关键词: ELECTRONIC-STRUCTURE CALCULATIONS;    MEAN-FIELD THEORY;    CORRELATED SYSTEMS;    FERMIONS;    MODEL;   

DOI  :  10.1103/PhysRevB.88.165119

来源: SCIE

【 摘 要 】

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 G(0)W(0) self-energy a la 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.

【 授权许可】

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