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Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides

Tomczak, Jan M.; Casula, Michele; Miyake, Takashi; Aryasetiawan, Ferdi LU and Biermann, Silke (2012) In Europhysics Letters 100(6).
Abstract
We present the first dynamical implementation of the combined GW and dynamical mean-field scheme ("GW + DMFT") for first-principles calculations of the electronic properties of correlated materials. The application to the ternary transition metal oxide SrVO3 demonstrates that this scheme inherits the virtues of its two parent theories: a good description of the local low-energy correlation physics encoded in a renormalized quasi-particle band structure, spectral weight transfer to Hubbard bands, and the physics of screening driven by long-range Coulomb interactions. Our data is in good agreement with available photoemission and inverse photoemission spectra; our analysis leads to a reinterpretation of the commonly accepted "three-peak... (More)
We present the first dynamical implementation of the combined GW and dynamical mean-field scheme ("GW + DMFT") for first-principles calculations of the electronic properties of correlated materials. The application to the ternary transition metal oxide SrVO3 demonstrates that this scheme inherits the virtues of its two parent theories: a good description of the local low-energy correlation physics encoded in a renormalized quasi-particle band structure, spectral weight transfer to Hubbard bands, and the physics of screening driven by long-range Coulomb interactions. Our data is in good agreement with available photoemission and inverse photoemission spectra; our analysis leads to a reinterpretation of the commonly accepted "three-peak structure" as originating from orbital effects rather than from the electron addition peak within the t(2g) manifold. Copyright (c) EPLA, 2012 (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Europhysics Letters
volume
100
issue
6
publisher
EDP Sciences
external identifiers
  • wos:000313894800024
  • scopus:84872971411
ISSN
0295-5075
DOI
10.1209/0295-5075/100/67001
language
English
LU publication?
yes
id
5d83a9f5-31aa-46cc-91ea-b311d8ecad62 (old id 3568103)
date added to LUP
2013-03-25 13:12:23
date last changed
2017-10-29 03:01:21
@article{5d83a9f5-31aa-46cc-91ea-b311d8ecad62,
  abstract     = {We present the first dynamical implementation of the combined GW and dynamical mean-field scheme ("GW + DMFT") for first-principles calculations of the electronic properties of correlated materials. The application to the ternary transition metal oxide SrVO3 demonstrates that this scheme inherits the virtues of its two parent theories: a good description of the local low-energy correlation physics encoded in a renormalized quasi-particle band structure, spectral weight transfer to Hubbard bands, and the physics of screening driven by long-range Coulomb interactions. Our data is in good agreement with available photoemission and inverse photoemission spectra; our analysis leads to a reinterpretation of the commonly accepted "three-peak structure" as originating from orbital effects rather than from the electron addition peak within the t(2g) manifold. Copyright (c) EPLA, 2012},
  articleno    = {67001},
  author       = {Tomczak, Jan M. and Casula, Michele and Miyake, Takashi and Aryasetiawan, Ferdi and Biermann, Silke},
  issn         = {0295-5075},
  language     = {eng},
  number       = {6},
  publisher    = {EDP Sciences},
  series       = {Europhysics Letters},
  title        = {Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides},
  url          = {http://dx.doi.org/10.1209/0295-5075/100/67001},
  volume       = {100},
  year         = {2012},
}