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
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
收藏
页数:7
相关论文
共 50 条
  • [11] Quantitative Comparison of LDA plus DMFT and ARPES Spectral Functions
    Nekrasov, I. A.
    Pavlov, N. S.
    JETP LETTERS, 2021, 113 (02) : 115 - 119
  • [12] LDA plus DMFT approach to electronic structure of sodium metal
    Craco, L.
    Leoni, S.
    PHYSICAL REVIEW B, 2019, 100 (11)
  • [13] LDA plus DMFT Approach to Magnetocrystalline Anisotropy of Strong Magnets
    Zhu, Jian-Xin
    Janoschek, Marc
    Rosenberg, Richard
    Ronning, Filip
    Thompson, J. D.
    Torrez, Michael A.
    Bauer, Eric D.
    Batista, Cristian D.
    PHYSICAL REVIEW X, 2014, 4 (02):
  • [14] Double counting in LDA plus DMFT-The example of NiO
    Karolak, M.
    Ulm, G.
    Wehling, T.
    Mazurenko, V.
    Poteryaev, A.
    Lichtenstein, A.
    JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2010, 181 (01) : 11 - 15
  • [15] LDA plus DMFT implemented with the pseudopotential plane-wave approach
    Trimarchi, G.
    Leonov, I.
    Binggeli, N.
    Korotin, Dm
    Anisimov, V. I.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (13)
  • [16] Coulomb correlation effects in LaFeAsO: An LDA plus DMFT(QMC) study
    Shorikov, A. O.
    Korotin, M. A.
    Streltsov, S. V.
    Skornyakov, S. L.
    Korotin, Dm. M.
    Anisimov, V. I.
    JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 2009, 108 (01) : 121 - 125
  • [17] Coulomb interaction parameters in bcc iron: an LDA plus DMFT study
    Belozerov, A. S.
    Anisimov, V. I.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26 (37)
  • [18] Ab Initio Full Cell GW plus DMFT for Correlated Materials
    Zhu, Tianyu
    Chan, Garnet Kin-Lic
    PHYSICAL REVIEW X, 2021, 11 (02):
  • [19] Consistent LDA' plus DMFT-an unambiguous way to avoid double counting problem: NiO test
    Nekrasov, I. A.
    Pavlov, N. S.
    Sadovskii, M. V.
    JETP LETTERS, 2012, 95 (11) : 581 - 585
  • [20] Implementation of LDA plus DMFT with the pseudo-potential-plane-wave method
    Zhao Jian-Zhou
    Zhuang Jia-Ning
    Deng Xiao-Yu
    Bi Yan
    Cai Ling-Cang
    Fang Zhong
    Dai Xi
    CHINESE PHYSICS B, 2012, 21 (05)