Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

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)
Please use this url to cite or link to this publication:
author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Europhysics Letters
volume
100
issue
6
article number
67001
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
2016-04-01 09:52:19
date last changed
2022-04-27 08:18:43
@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}},
  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}},
  doi          = {{10.1209/0295-5075/100/67001}},
  volume       = {{100}},
  year         = {{2012}},
}