Evidence for correlation effects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">RuO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>from resonant and x-r

Yokoya, Takayoshi; Chainani, A.; Takahashi, Takashi; Katayama‐Yoshida, Hiroshi; Kasai, Masahiro; Tokura, Y.; Shanthi, N.; Sarma, D. D.

doi:10.1103/physrevb.53.8151

Cited by 47 publications

(42 citation statements)

References 13 publications

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“…For both systems we have reasonable agreement with experimental data (circles) for valence and conducting bands [39,[43][44][45] (see Figs. 10, 11).…”

Section: Comparison Of Lda+dmft and Ldasupporting

confidence: 77%

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

Некрасов

Павлов

Sadovskiǐ

2013

J. Exp. Theor. Phys.

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Consistent LDA′ +DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals. We discuss the recently proposed LDA ′ +DMFT approach providing 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 exchangecorrelation portion of 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 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 paramagnetic phase: charge transfer insulators (MnO, CoO and NiO) and strongly correlated metals (SrVO3 and Sr2RuO4). It is shown that for NiO and CoO systems LDA ′ +DMFT qualitatively improves the conventional LDA+DMFT results with FLL type of double counting, where CoO and NiO were obtained to be metals. We also include in our calculations transition metal 4s-states located near the Fermi level missed in previous LDA+DMFT studies of these monooxides. General agreement with optical and X-ray experiments is obtained. For strongly correlated metals LDA ′ +DMFT results agree well with 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 states positions, as compared to the conventional LDA+DMFT.

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“…For both systems we have reasonable agreement with experimental data (circles) for valence and conducting bands [39,[43][44][45] (see Figs. 10, 11).…”

Section: Comparison Of Lda+dmft and Ldasupporting

confidence: 77%

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

Некрасов

Павлов

Sadovskiǐ

2013

J. Exp. Theor. Phys.

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“…Previous photoemission studies have estimated U to be 1.3∼1.5 eV. 33,34 On the other hand, the band theory predicts a roughly 3.5 eV wide in-plane xy band, and a narrow (1.4 eV width) out-of-plane yz and zx bands near E F .…”

Section: Discussionmentioning

confidence: 97%

Orbital selectivity of the kink in the dispersion ofSr2RuO4

et al. 2005

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We present detailed energy dispersions near the Fermi level on the monolayer perovskite ruthenate Sr2RuO4, determined by high-resolution angle-resolved photoemission spectroscopy. An orbital selectivity of the kink in the dispersion of Sr2RuO4 has been found: A kink for the Ru 4dxy orbital is clearly observed, but not for the Ru 4dyz and 4dzx ones. The result provides insight into the origin of the kink.

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“…The main differences between the two results are (i) the size of the gap (slightly smaller for the cRPA values) and (ii) the shape of the lower Hubbard band. Both spectral functions exhibit Hubbard bands more or less in line with the spectra measured in photoemission, x-ray fluorescence emission, and x-ray absorption spectroscopy experiments [41,[43][44][45], thus it is difficult, based on experiments available so far, to decide conclusively in favor of one set or the other. For this reason we will present, when necessary, results for both the cLDA and cRPA parameter sets.…”

Section: Model and Methodsmentioning

confidence: 99%

Mott transition, spin-orbit effects, and magnetism in Ca2RuO4

Zhang

Pavarini

2017

Phys. Rev. B

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In this work, we study the effects of spin-orbit and Coulomb anisotropy on the electronic and magnetic properties of the Mott insulator Ca 2 RuO 4 . We use the local-density approximation + dynamical mean-field approach and spin-wave theory. We show that, contrary to a recent proposal, the Mott metal-insulator transition is not induced by the spin-orbit interaction. We confirm that, instead, it is mainly driven by the change in structure from long to short c-axis layered perovskite. We show that the magnetic ordering and the anisotropic Coulomb interactions play a small role in determining the the size of the gap. The spin-orbit interaction turns out to be essential for describing the magnetic properties. It not only results in a spin-wave gap, but it also enlarges significantly the magnon bandwidth.

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Evidence for correlation effects inSr2RuO4from resonant and x-r

Cited by 47 publications

References 13 publications

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

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

Orbital selectivity of the kink in the dispersion ofSr2RuO4

Mott transition, spin-orbit effects, and magnetism in Ca2RuO4

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