Momentum-resolved spectral functions of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>SrVO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>calculated by<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>LDA</mml:mi><mml:mo>+</mml:mo><mml:mi>DMFT</mml:mi></mml:mrow></mml:math>

Некрасов, И. А.; Held, Karsten; Keller, G.; Kondakov, D. E.; Pruschke, Thomas; Kollar, Marcus; Andersen, O. K.; Анисимов, В. И.; Vollhardt, D.

doi:10.1103/physrevb.73.155112

Cited by 144 publications

(192 citation statements)

References 72 publications

(131 reference statements)

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“…It has thus been the subject of many experimental and theoretical investigations ͑using LDA + DMFT͒. 18,22,34,[37][38][39][70][71][72][73][74][75][76][77] In the present work, we use this material as a benchmark for our Wannier implementation of LDA+ DMFT, with results very similar to previous theoretical studies.…”

Section: Characterization and Band-structure Calculationssupporting

confidence: 63%

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Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

et al. 2006

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A versatile method for combining density functional theory in the local density approximation with dynamical mean-field theory ͑DMFT͒ is presented. Starting from a general basis-independent formulation, we use Wannier functions as an interface between the two theories. These functions are used for the physical purpose of identifying the correlated orbitals in a specific material, and also for the more technical purpose of interfacing DMFT with different kinds of band-structure methods ͑with three different techniques being used in the present work͒. We explore and compare two distinct Wannier schemes, namely the maximally localized Wannier function and the Nth order muffin-tin-orbital methods. Two correlated materials with different degrees of structural and electronic complexity, SrVO 3 and BaVS 3 , are investigated as case studies. SrVO 3 belongs to the canonical class of correlated transition-metal oxides, and is chosen here as a test case in view of its simple structure and physical properties. In contrast, the sulfide BaVS 3 is known for its rich and complex physics, associated with strong correlation effects and low-dimensional characteristics. Insights into the physics associated with the metal-insulator transition of this compound are provided, particularly regarding correlationinduced modifications of its Fermi surface. Additionally, the necessary formalism for implementing selfconsistency over the electronic charge density in a Wannier basis is discussed.

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Section: Characterization and Band-structure Calculationssupporting

confidence: 63%

“…III A 1͒ and it has also been thoroughly investigated theoretically in the LDA+ DMFT framework. 18,19,22,34,[37][38][39] For all these reasons, SrVO 3 is an ideal test case for methodological developments.…”

Section: Introductionmentioning

confidence: 99%

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

et al. 2006

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“…3,4,5 We will now proceed to calculate k-resolved spectra and quasiparticle band dispersions following the strategy proposed in Ref. 41,62,63 and employed by us to calculate the ARPES spectra of SrVO 3 . 62 ARPES computations have previously been performed also for the 2D Hubbard model by Maier et al 64 in the framework of the dynamical cluster approximation (DCA), 65 and by Sadovskii et al 66 within the so-called DMFT+Σ k approach.…”

Section: High-energy Bulk Arpes Experimentsmentioning

confidence: 99%

Evidence for strong electronic correlations in the spectra ofSr2RuO4

et al. 2007

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The importance of electronic correlation effects in the layered perovskite Sr2RuO4 is evidenced. To this end we use state-of-the-art LDA+DMFT (Local Density Approximation + Dynamical MeanField Theory) in the basis of Wannier functions to compute spectral functions and the quasiparticle dispersion of Sr2RuO4. The spectra are found to be in good agreement with various spectroscopic experiments. We also calculate the k-dependence of the quasiparticle bands and compare the results with new angle resolved photoemission (ARPES) data. Two typical manifestations of strong Coulomb correlations are revealed: (i) the calculated quasiparticle mass enhancement of m * /m ≈ 2.5 agrees with various experimental results, and (ii) the satellite structure at about 3 eV binding energy observed in photoemission experiments is shown to be the lower Hubbard band. For these reasons Sr2RuO4 is identified as a strongly correlated 4d electron material.

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“…2 Sr x Ca 1−x VO 3 are prototypical strongly-correlated perovskites, with similar spectral weight in both the incoherent (strongly correlated) Hubbard subbands and the coherent (one electron-like) quasiparticle states. Although the spectral function of these materials has been well studied experimentally [3][4][5][6][7][8][9][10][11][12] and theoretically, [13][14][15][16][17] there is not a well established consensus on the form of the surface and bulk components, or as the Sr content (x) is varied. Both endmembers are correlated metals * Present address: Department of Physics, IISER Bhopal, MP-462023, India and have been reported to exhibit metal-insulator transitions in ultrathin films due to a reduction in the dimensionality and corresponding narrowing of the V 3d bandwidth.…”

Section: Introductionmentioning

confidence: 99%

Enhanced electron correlations at theSrxCa1−xVO3surface

et al. 2015

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We report hard x-ray photoemission spectroscopy measurements of the electronic structure of the prototypical correlated oxide SrxCa1−xVO3. By comparing spectra recorded at different excitation energies, we show that 2.2 keV photoelectrons contain a substantial surface component, whereas 4.2 keV photoelectrons originate essentially from the bulk of the sample. Bulk sensitive measurements of the O 2p valence band are found to be in good agreement with ab initio calculations of the electronic structure with some modest adjustments to the orbital-dependent photoionization cross-sections. The evolution of the O 2p electronic structure as a function of the Sr content is dominated by A-site hybridization. Near the Fermi level, the correlated V 3d Hubbard bands are found to evolve in both binding energy and spectral weight as a function of distance from the vacuum interface, revealing higher correlation at the surface than in the bulk.

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Momentum-resolved spectral functions ofSrVO3calculated byLDA+DMFT

Cited by 144 publications

References 72 publications

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

Evidence for strong electronic correlations in the spectra ofSr2RuO4

Enhanced electron correlations at theSrxCa1−xVO3surface

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