Comparative study of correlation effects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ca</mml:mi><mml:mi mathvariant="normal">V</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi><mml:mi mathvariant="normal">V</mml:mi><mml:msub><mml:mi mathvariant="normal">

Некрасов, И. А.; Keller, G.; Kondakov, D. E.; Kozhevnikov, Anton; Pruschke, Thomas; Held, Karsten; Vollhardt, D.; Анисимов, В. И.

doi:10.1103/physrevb.72.155106

Cited by 127 publications

(185 citation statements)

References 47 publications

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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%

“…It directly carries through to the realistic case of SrVO 3 as studied in several previous works. 18,[37][38][39] Moreover, an important feature of LDA+ DMFT that emerges in the present case of a completely orbitally degenerate self-energy has been put to test against experiments. Indeed, in this special case Fermi-liquid behavior in conjunction with a k-independent self-energy leads to the value of TABLE I.…”

Section: Lda+ Dmft Calculationsmentioning

confidence: 99%

“…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%

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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%

Section: Lda+ Dmft Calculationsmentioning

confidence: 99%

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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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“…The main effect of the substitution of Sr ions by the isovalent, but smaller, Ca ions is to decrease the V-O-V angle from θ = 180 • in SrVO 3 to θ ≈ 162 • in the orthorhombically distorted structure of CaVO 3 . Remarkably this rather strong bond bending results only in a 4% decrease of the oneparticle bandwidth W and thus in a correspondingly small increase of the ratio U/W as one moves from SrVO 3 to CaVO 3 [104,105].…”

Section: Single-particle Spectrum Of Correlated Electrons In Materialsmentioning

confidence: 99%

Dynamical Mean-Field Theory

Vollhardt

Byczuk

Kollar

2011

Springer Series in Solid-State Sciences

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Abstract. The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular, the combination of the DMFT with conventional methods for the calculation of electronic band structures has led to a powerful numerical approach which allows one to explore the properties of correlated materials. In this introductory article we discuss the foundations of the DMFT, derive the underlying self-consistency equations, and present several applications which have provided important insights into the properties of correlated matter. Motivation Electronic CorrelationsAlready in 1937, at the outset of modern solid state physics, de Boer and Verwey [1] drew attention to the surprising properties of materials with incompletely filled 3d-bands. This observation prompted Mott and Peierls [2] to discuss the interaction between the electrons. Ever since transition metal oxides (TMOs) were investigated intensively [3]. It is now well-known that in many materials with partially filled electron shells, such as the 3d transition metals V and Ni and their oxides, or 4f rare-earth metals such as Ce, electrons occupy narrow orbitals. The spatial confinement enhances the effect of the Coulomb interaction between the electrons, making them "strongly correlated". Correlation effects can lead to profound quantitative and qualitative changes of the physical properties of electronic systems as compared to non-interacting particles. In particular, they often respond very strongly to changes in external parameters. This is expressed by large renormalizations of the response functions of the system, e.g., of the spin susceptibility and the charge compressibility. In particular, the interplay between the spin, charge and orbital degrees of freedom of the correlated d and f electrons and with the lattice degrees of freedom leads to an amazing multitude of ordering phenomena and other fascinating properties, including high temperature superconductivity, colossal magnetoresistance and Mott metal-insulator transitions [3].arXiv:1109.4833v1 [cond-mat.str-el]

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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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Comparative study of correlation effects inCaVO3andSrV

Cited by 127 publications

References 47 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

Dynamical Mean-Field Theory

Enhanced electron correlations at theSrxCa1−xVO3surface

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