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• W1796104969 abstract "The very first dynamical implementation of the combined GW and dynamical mean field scheme GW+DMFT for a real material was achieved recently [J.M. Tomczak et al., Europhys. Lett. 100 67001 (2012)], and applied to the ternary transition metal oxide SrVO3. Here, we review and extend that work, giving not only a detailed account of full GW+DMFT calculations, but also discussing and testing simplified approximate schemes. We give insights into the nature of exchange and correlation effects: Dynamical renormalizations in the Fermi liquid regime of SrVO3 are essentially local, and nonlocal correlations mainly act to screen the Fock exchange term. The latter substantially widens the quasi-particle band structure, while the band narrowing induced by the former is accompanied by a spectral weight transfer to higher energies. Most interestingly, the exchange broadening is much more pronounced in the unoccupied part of spectrum. As a result, the GW+DMFT electronic structure of SrVO3 resembles the conventional density functional based dynamical mean field (DFT+DMFT) description for occupied states, but is profoundly modified in the empty part. Our work leads to a reinterpretation of inverse photoemission spectroscopy (IPES) data. Indeed, we assign a prominent peak at about 2.7 eV dominantly to eg states, rather than to an upper Hubbard band of t2g character. Similar surprises can be expected for other transition metal oxides, calling for more detailed investigations of the conduction band states." @default.
• W1796104969 created "2016-06-24" @default.
• W1796104969 creator A5009832532 @default.
• W1796104969 creator A5019720373 @default.
• W1796104969 creator A5066914147 @default.
• W1796104969 creator A5067618257 @default.
• W1796104969 date "2014-10-28" @default.
• W1796104969 modified "2023-10-17" @default.
• W1796104969 title "Asymmetry in band widening and quasiparticle lifetimes in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi mathvariant=normal>SrVO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>: Competition between screened exchange and local correlations from combined<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>and dynamical mean-field theory<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml…" @default.
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