Consistent LDA' + DMFT approach to the electronic structure of transition metal oxides: Charge transfer insulators and correlated metals

Journal Article · Mon Apr 15 04:00:00 EDT 2013 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S1063776113030126· OSTI ID:22126554

Pavlov, N. S.; Sadovskii, M. V. ^[1]

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1. Russian Academy of Sciences, Institute for Electrophysics, Ural Branch (Russian Federation)

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{sub 3} and Sr{sub 2}RuO{sub 4}). 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 4s-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.

• OSTI ID: 22126554
• Journal Information: Journal of Experimental and Theoretical Physics, Journal Name: Journal of Experimental and Theoretical Physics Journal Issue: 4 Vol. 116; ISSN JTPHES; ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
COBALT OXIDES
D STATES
ELECTRON-ELECTRON INTERACTIONS
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
FERMI LEVEL
HAMILTONIANS
HUBBARD MODEL
MANGANESE OXIDES
MEAN-FIELD THEORY
NICKEL OXIDES
OXYGEN
PARAMAGNETISM
SPECTRAL DENSITY
X RADIATION