Volume 100, Number 6, December 2012
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||13 December 2012|
Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides
1 Department of Physics and Astronomy, Rutgers University - Piscataway, NJ 08854, USA
2 CNRS and Institut de Minéralogie et de Physique des Milieux condensés, Université Pierre et Marie Curie case 115, 4 place Jussieu, 75252, Paris Cedex 05, France, EU
3 Nanosystem Research Institute (NRI) RICS, AIST - Tsukuba, Ibaraki 305-8568, Japan
4 Japan Science and Technology Agency, CREST - Kawaguchi 332-0012, Japan
5 Department of Physics, Mathematical Physics, Lund University - Sölvegatan 14A,22362 Lund, Sweden, EU
6 Centre de Physique Théorique, Ecole Polytechnique, CNRS UMR 7644 - 91128 Palaiseau Cedex, France, EU
Received: 28 November 2012
Accepted: 28 November 2012
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 t2g manifold.
PACS: 71.15.−m – / 71.27.+a – / 71.10.−w –
© EPLA, 2012
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