TITLE

Model GW study of the late transition metal monoxides

AUTHOR(S)
Ye, Lin-Hui; Asahi, Ryoji; Peng, Lian-Mao; Freeman, Arthur J.
PUB. DATE
October 2012
SOURCE
Journal of Chemical Physics;10/21/2012, Vol. 137 Issue 15, p154110
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The model GW method [F. Gygi and A. Baldereschi, Phys. Rev. Lett. 62, 2160 (1989)] is an efficient simplification to the standard GW approximation which uses model dielectric function to describe the long range Coulomb interactions in semiconductors. In this work, the model GW method is used to calculate the quasiparticle band structures of MnO, FeO, CoO, and NiO. All four late transition metal monoxides are predicted to be insulators. The band gaps, magnetic moments, and quasiparticle spectra are in good agreement with the experiments, except for the satellite structures which are missing in the density of states because the model GW self-energy is static. The high accuracy of model GW is due to the usage of the accurate dielectric constants in the construction of the model dielectric functions which ensures the correct asymptotic behavior of the long range Coulomb interactions. Besides, we find that the transition metal 4s states are irrelevant to the formation of the band gaps, which supports the local approaches and the experimental interpretations of the band gaps by photoemission and electron energy loss spectroscopy, while contradicts the recent calculations by hybrid functionals, exact exchange, and one shot GW approximations.
ACCESSION #
82712882

 

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