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

被引：60

作者：

Taranto, C. ^{[1
]}

Kaltak, M. ^{[2
,3
]}

Parragh, N. ^{[4
]}

Sangiovanni, G. ^{[4
]}

Kresse, G. ^{[2
,3
]}

Toschi, A. ^{[1
]}

Held, K. ^{[1
]}

机构：

[1] Vienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria

[2] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

[3] Ctr Computat Mat Sci, A-1090 Vienna, Austria

[4] Univ Wurzburg, Inst Theoret Phys & Astrophys, D-97074 Wurzburg, Germany

来源：

PHYSICAL REVIEW B | 2013年 / 88卷 / 16期

基金：

奥地利科学基金会;

关键词：

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

D O I：

10.1103/PhysRevB.88.165119

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：7

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