Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides
(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:
https://lup.lub.lu.se/record/3568103
- author
- Tomczak, Jan M. ; Casula, Michele ; Miyake, Takashi ; Aryasetiawan, Ferdi LU and Biermann, Silke
- organization
- publishing date
- 2012
- 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}}, }