Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections

被引:616
作者
Shishkin, M. [1 ,2 ]
Marsman, M. [1 ,2 ]
Kresse, G. [1 ,2 ]
机构
[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria
[2] Ctr Computat Mat Sci, A-1090 Vienna, Austria
基金
奥地利科学基金会;
关键词
D O I
10.1103/PhysRevLett.99.246403
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Self-consistent GW calculations, maintaining only the quasiparticle part of the Green's function G, are reported for a wide class of materials, including small gap semiconductors and large gap insulators. We show that the inclusion of the attractive electron-hole interaction via an effective nonlocal exchange correlation kernel is required to obtain accurate band gaps in the framework of self-consistent GW calculations. If these are accounted for via vertex corrections in W, the band gaps are found to be within a few percent of the experimental values.
引用
收藏
页数:4
相关论文
共 25 条
  • [1] Ab initio calculation of the exchange-correlation kernel in extended systems -: art. no. 165108
    Adragna, G
    Del Sole, R
    Marini, A
    [J]. PHYSICAL REVIEW B, 2003, 68 (16):
  • [2] Ab initio calculation of excitonic effects in the optical spectra of semiconductors
    Albrecht, S
    Reining, L
    Del Sole, R
    Onida, G
    [J]. PHYSICAL REVIEW LETTERS, 1998, 80 (20) : 4510 - 4513
  • [3] The GW method
    Aryasetiawan, F
    Gunnarsson, O
    [J]. REPORTS ON PROGRESS IN PHYSICS, 1998, 61 (03) : 237 - 312
  • [4] Aulbur WG, 2000, SOLID STATE PHYS, V54, P1
  • [5] Many-body perturbation theory using the density-functional concept:: Beyond the GW approximation -: art. no. 186402
    Bruneval, F
    Sottile, F
    Olevano, V
    Del Sole, R
    Reining, L
    [J]. PHYSICAL REVIEW LETTERS, 2005, 94 (18)
  • [6] Ab initio prediction of conduction band spin splitting in zinc blende semiconductors
    Chantis, AN
    van Schilfgaarde, M
    Kotani, T
    [J]. PHYSICAL REVIEW LETTERS, 2006, 96 (08)
  • [7] All-electron self-consistent GW approximation:: Application to Si, MnO, and NiO -: art. no. 126406
    Faleev, SV
    van Schilfgaarde, M
    Kotani, T
    [J]. PHYSICAL REVIEW LETTERS, 2004, 93 (12) : 126406 - 1
  • [8] Electronic structure of IIB-VI semiconductors in the GW approximation -: art. no. 045207
    Fleszar, A
    Hanke, W
    [J]. PHYSICAL REVIEW B, 2005, 71 (04)
  • [9] Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
    Friedrich, Christoph
    Schindlmayr, Arno
    Bluegel, Stefan
    Kotani, Takao
    [J]. PHYSICAL REVIEW B, 2006, 74 (04):
  • [10] Quasiparticle band structure based on a generalized Kohn-Sham scheme
    Fuchs, F.
    Furthmueller, J.
    Bechstedt, F.
    Shishkin, M.
    Kresse, G.
    [J]. PHYSICAL REVIEW B, 2007, 76 (11)