TY - JOUR
T1 - Model GW study of the late transition metal monoxides
AU - Ye, Lin Hui
AU - Asahi, Ryoji
AU - Peng, Lian Mao
AU - Freeman, Arthur J.
N1 - Funding Information:
L.H.Y. is grateful to E. Engel for providing the coordinates of the high symmetry k points, and to S. Massidda for the discussions of the model GW method. This work is supported by the National Natural Science Foundation of China (Grant No. 10974002), by the Ministry of Science and Technology of China (Grant No. 2011CB933001), and by the U.S. Department of Energy (regular DOE grant).
PY - 2012/10/21
Y1 - 2012/10/21
N2 - The model GW method [F. Gygi and A. Baldereschi, Phys. Rev. Lett. 62, 2160 (1989)]10.1103/PhysRevLett.62.2160 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.
AB - The model GW method [F. Gygi and A. Baldereschi, Phys. Rev. Lett. 62, 2160 (1989)]10.1103/PhysRevLett.62.2160 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.
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U2 - 10.1063/1.4758986
DO - 10.1063/1.4758986
M3 - Article
C2 - 23083151
AN - SCOPUS:84867796082
VL - 137
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 15
M1 - 154110
ER -