Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides - Archive ouverte HAL
Article Dans Une Revue EPL - Europhysics Letters Année : 2012

Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides

Résumé

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 "threepeak structure" as originating from orbital effects rather than from the electron addition peak within the t2g manifold.

Dates et versions

hal-00796529 , version 1 (04-03-2013)

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Jan M. Tomczak, Michele Casula, Takashi Miyake, Ferdi Aryasetiawan, Silke Biermann. Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides. EPL - Europhysics Letters, 2012, 100, pp.67001. ⟨10.1209/0295-5075/100/67001⟩. ⟨hal-00796529⟩
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