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Self-energy and spectral function of Ce within the GW approximation

Sakuma, Rei LU ; Miyake, T. and Aryasetiawan, Ferdi LU (2012) In Physical Review B (Condensed Matter and Materials Physics) 86(24).
Abstract
To investigate how far the GW approximation can treat systems with strong on-site correlations, we perform calculations of the self-energies and spectral functions of alpha-and gamma-Ce within the GW approximation. For this strongly correlated material, the screened interaction exhibits a complex and rich structure which is attributed to strong particle-hole transitions involving localized 4f states. This structure in the screened interaction is carried over to the self-energy, which in turn yields spectral functions with multiple peaks. A satellite at around 5 eV above the Fermi level is formed, which is reminiscent of the experimentally observed upper Hubbard band, while the experimentally observed peak structure below the Fermi level at... (More)
To investigate how far the GW approximation can treat systems with strong on-site correlations, we perform calculations of the self-energies and spectral functions of alpha-and gamma-Ce within the GW approximation. For this strongly correlated material, the screened interaction exhibits a complex and rich structure which is attributed to strong particle-hole transitions involving localized 4f states. This structure in the screened interaction is carried over to the self-energy, which in turn yields spectral functions with multiple peaks. A satellite at around 5 eV above the Fermi level is formed, which is reminiscent of the experimentally observed upper Hubbard band, while the experimentally observed peak structure below the Fermi level at -2 eV and disappearance of the quasiparticle peak in the. phase are not reproduced. DOI: 10.1103/PhysRevB.86.245126 (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
86
issue
24
publisher
American Physical Society
external identifiers
  • wos:000312833400005
  • scopus:84871761697
ISSN
1098-0121
DOI
10.1103/PhysRevB.86.245126
language
English
LU publication?
yes
id
67434572-ed35-4cf8-9321-714e5b3a1b17 (old id 3507054)
date added to LUP
2013-02-21 12:20:28
date last changed
2017-08-13 03:55:36
@article{67434572-ed35-4cf8-9321-714e5b3a1b17,
  abstract     = {To investigate how far the GW approximation can treat systems with strong on-site correlations, we perform calculations of the self-energies and spectral functions of alpha-and gamma-Ce within the GW approximation. For this strongly correlated material, the screened interaction exhibits a complex and rich structure which is attributed to strong particle-hole transitions involving localized 4f states. This structure in the screened interaction is carried over to the self-energy, which in turn yields spectral functions with multiple peaks. A satellite at around 5 eV above the Fermi level is formed, which is reminiscent of the experimentally observed upper Hubbard band, while the experimentally observed peak structure below the Fermi level at -2 eV and disappearance of the quasiparticle peak in the. phase are not reproduced. DOI: 10.1103/PhysRevB.86.245126},
  articleno    = {245126},
  author       = {Sakuma, Rei and Miyake, T. and Aryasetiawan, Ferdi},
  issn         = {1098-0121},
  language     = {eng},
  number       = {24},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Self-energy and spectral function of Ce within the GW approximation},
  url          = {http://dx.doi.org/10.1103/PhysRevB.86.245126},
  volume       = {86},
  year         = {2012},
}