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Combined GW and dyn...
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- 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
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
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- art (subject category)
- ref (subject category)
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