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- Title
Consistent LDA' + DMFT approach to the electronic structure of transition metal oxides: Charge transfer insulators and correlated metals.
- Authors
Nekrasov, I.; Pavlov, N.; Sadovskii, M.
- Abstract
We discuss the recently proposed LDA' + DMFT approach providing a consistent parameter-free treatment of the so-called double counting problem arising within the LDA + DMFT hybrid computational method for realistic strongly correlated materials. In this approach, the local exchange-correlation portion of the electron-electron interaction is excluded from self-consistent LDA calculations for strongly correlated electronic shells, e.g., d-states of transition metal compounds. Then, the corresponding double-counting term in the LDA' + DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit, FLL) form of the Hubbard model interaction term. We present the results of extensive LDA' + DMFT calculations of densities of states, spectral densities, and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in the paramagnetic phase: charge transfer insulators (MnO, CoO, and NiO) and strongly correlated metals (SrVO and SrRuO). It is shown that for NiO and CoO systems, the LDA' + DMFT approach qualitatively improves the conventional LDA + DMFT results with the FLL type of double counting, where CoO and NiO were obtained to be metals. Our calculations also include transition-metal 4 s-states located near the Fermi level, missed in previous LDA + DMFT studies of these monoxides. General agreement with optical and the X-ray experiments is obtained. For strongly correlated metals, the LDA' + DMFT results agree well with the earlier LDA + DMFT calculations and existing experiments. However, in general, LDA' + DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen-state positions compared to the conventional LDA + DMFT method.
- Subjects
FIELD theory (Physics); HYBRID systems; TRANSITION metal compounds; HUBBARD model; OPTICAL conductivity; CHARGE transfer; DATA analysis
- Publication
Journal of Experimental & Theoretical Physics, 2013, Vol 116, Issue 4, p620
- ISSN
1063-7761
- Publication type
Article
- DOI
10.1134/S1063776113030126