Model GW study of the late transition metal monoxides

Lin Hui Ye, Ryoji Asahi, Lian Mao Peng, Arthur J Freeman

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number154110
JournalJournal of Chemical Physics
Volume137
Issue number15
DOIs
Publication statusPublished - Oct 21 2012

Fingerprint

Transition metals
transition metals
Energy gap
Coulomb interactions
Electron energy loss spectroscopy
Photoemission
Magnetic moments
simplification
approximation
functionals
Band structure
shot
Permittivity
photoelectric emission
magnetic moments
energy dissipation
insulators
interactions
electron energy
permittivity

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Model GW study of the late transition metal monoxides. / Ye, Lin Hui; Asahi, Ryoji; Peng, Lian Mao; Freeman, Arthur J.

In: Journal of Chemical Physics, Vol. 137, No. 15, 154110, 21.10.2012.

Research output: Contribution to journalArticle

Ye, Lin Hui ; Asahi, Ryoji ; Peng, Lian Mao ; Freeman, Arthur J. / Model GW study of the late transition metal monoxides. In: Journal of Chemical Physics. 2012 ; Vol. 137, No. 15.
@article{c249db47e14b4a06a6d24dddfaa356f8,
title = "Model GW study of the late transition metal monoxides",
abstract = "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.",
author = "Ye, {Lin Hui} and Ryoji Asahi and Peng, {Lian Mao} and Freeman, {Arthur J}",
year = "2012",
month = "10",
day = "21",
doi = "10.1063/1.4758986",
language = "English",
volume = "137",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "15",

}

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

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.

UR - http://www.scopus.com/inward/record.url?scp=84867796082&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84867796082&partnerID=8YFLogxK

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 -