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Inoue, Isao; Goto, O.; Makino, Hisao; Hussey, N. E.; Ishikawa, Masayasu

doi:10.1103/physrevb.58.4372

Cited by 177 publications

(162 citation statements)

References 67 publications

(42 reference statements)

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“…22, 37, and 89͒ is indeed known from first-principles approaches, the exact values determined from different methods still present a too large spread to be satisfactory for precise quantitative predictions. We therefore adopt the second point of view here, noting that U values of around 4 eV reproduce well the experimentally observed 75,76,90 mass enhancement of ϳ1.8 to 2. The agreement concerning the position of the Hubbard bands seems to be fair, given the theoretical uncertainty linked to the analytical continuation procedure by maximum-entropy techniques and the spread in available experimental data.…”

Section: Methodsmentioning

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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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: Methodsmentioning

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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“…From the analysis of the bulk spectra, we deduce the values of the electronic specific heat coefficient γ, which agree well with the experimentally observed values. Thus, this study provides the first coherent understanding encompassing the experimental spectra and the measured thermodynamical properties, employing current theoretical approaches for strongly correlated systems.Single crystalline samples of Ca 1−x Sr x VO 3 were prepared by floating zone method and characterized by xray diffraction, Laue photography and thermogravimetric analysis as described elsewhere [5]. The characterizations exhibit the samples to be stoichiometric (error bar < 1%), homogeneous and single phasic.…”

mentioning

confidence: 99%

“…Single crystalline samples of Ca 1−x Sr x VO 3 were prepared by floating zone method and characterized by xray diffraction, Laue photography and thermogravimetric analysis as described elsewhere [5]. The characterizations exhibit the samples to be stoichiometric (error bar < 1%), homogeneous and single phasic.…”

mentioning

confidence: 99%

Electronic structure of Ca _{1 −
x} Sr _x VO ₃ : A tale of two energy scales

Maiti¹,

Sarma²,

Rozenberg³

et al. 2001

Europhys. Lett.

114

109

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We investigate the electronic structure of Ca1−xSrxVO3 using photoemission spectroscopy. Core level spectra establish an electronic phase separation at the surface, leading to distinctly different surface electronic structure compared to the bulk. Analysis of the photoemission spectra of this system allowed us to separate the surface and bulk contributions. These results help us to understand properties related to two vastly differing energy-scales, namely the low energy-scale of thermal excitations (∼ kBT ) and the high-energy scale related to Coulomb and other electronic interactions.PACS numbers 71.30.+h, 71.27.+a, 73.20.At, 79.60.Bm The electronic structure of strongly correlated transition metal oxides has attracted a great deal of attention both theoretically [1] and experimentally [2] due to many exotic properties exhibited by these systems such as high temperature superconductivity and colossal magnetoresistance. In order to investigate such issues, photoemission spectroscopy has been extensively employed due to its ability to probe the electronic structure directly. While this technique is highly surface sensitive as observed in rare earth intermetallics [3], its extensive use to understand the bulk properties of transition metal (TM) oxides [4] is based on the implicit assumption of very similar electronic structures at the surface and in the bulk. We observe a spectacular failure of this assumption in Ca 1−x Sr x VO 3 .Ca 1−x Sr x VO 3 is a solid solution of CaVO 3 and SrVO 3 where the bandwidth W can be systematically controlled due to a buckling of the V-O-V bond angle from ∼ 180• in SrVO 3 to ∼ 160. Thus, Ca 1−x Sr x VO 3 is ideally suited for the systematic study of the competition between local interactions and itineracy, which leads to several strong correlation effects. This system is arguably the simplest strongly correlated transition metal oxide, since it remains paramagnetic down to the lowest temperature measured so far (T = 50 mK), has typical Fermi liquid behavior and has nominally just one conduction electron per site of V 4+ . Despite these facts, important aspects of its fundamental physics remain unclear, particularly in terms of its contrasting high-energy spectroscopic and low-energy thermodynamic properties [1,6]. The spectroscopic properties and the thermodynamic properties belong to vastly different energy scales: the former corresponds to a high energy (typically 10 ∼ 10 3 eV) perturbation to the system, while the latter probes electrons typically within k B T (∼ 1 meV) of E F . There is indeed a-priori no reason to believe that the same model physics will be valid in both the regimes.In this study, we observe a strong dependence of the photoemission spectra from Ca 1−x Sr x VO 3 with the escape depth λ of the photoelectrons, siginifying very different surface and bulk electronic structures. The core level spectra exhibit an electronic phase separation at the surface, possibly due to an enhanced correlation effect and leading to a distinctly different surface electronic stru...

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“…The authors, apparently for the first time, discovered strongly pronounced lower Hubbard band in photoemission spectra, which could not be explained by standard methods of band structure calculations. In many of earlier works [124,125,126,127], devoted to the properties of the series of compounds Sr 1−x Ca x VO 3 with different values of x rather controversial results were reported. While thermodynamic characteristics (Sommerfeld coefficient, electric resistivity and magnetic susceptibility) appeared to be more or less x independent, spectroscopic measurements data rather strongly changed as system transformed from x = 0 (SrVO 3 ) to x = 1 (CaVO 3 ).…”

Section: Cubic Perovskites Cavo 3 and Srvomentioning

confidence: 99%

“…[130], where maximum at 2.5 eV was associated with e g band and not with upper Hubbard band of t 2g band. Small differences of qusiparticle peaks (see [124,125,126,136]. Note that the effective mass for CaVO 3 determined from optical experiments is slightly larger: m * /m 0 = 3.9 [133].…”

Section: Cubic Perovskites Cavo 3 and Srvomentioning

confidence: 99%

Generalized dynamical mean-field theory in the physics of strongly correlated systems

2012

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This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many experimentally observed phenomena in such systems. As additional interactions we consider: (1) interaction of electrons with antiferromagnetic (or charge) fluctuations of order parameter in high-Tc superconductors leading to the formation of pseudogap state, (2) scattering of electrons on static disorder and its role in general picture of Anderson-Hubbard metal-insulator transition, (3) electron-phonon interaction and corresponding anomalies of electronic spectra in strongly correlated systems. Proposed DMFT+Σ approach is based on taking into account above mentioned interactions by introducing additional self-energy Σ (in general momentum dependent) into conventional DMFT scheme and calculated in a self-consistent way within the standard set of DMFT equations Here we formulate general scheme of calculation of both one-particle (spectral functions and densities of states) and two-particle (optical conductivity) properties. We examine the problem of pseudogap formation, including the Fermi arc formation and partial destruction of the Fermi surface, metal-insulator transition in disordered Anderson-Hubbard model, and general picture of kink formation within electronic spectra in strongly correlated systems.DMFT+Σ approach is generalized to describe realistic materials with strong electron-electron correlations based on LDA+DMFT method. General scheme of LDA+DMFT method is presented together with some of its applications to real systems. The LDA+DMFT+Σ approach is employed to modelling of pseudogap state of electron and hole doped high-T c cuprates. Comparison with variety of ARPES experiments is given.

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Bandwidth control in a perovskite-type3d1-correlated metalCa1−x

Cited by 177 publications

References 67 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

Electronic structure of Ca _{1 −
x} Sr _x VO ₃ : A tale of two energy scales

Generalized dynamical mean-field theory in the physics of strongly correlated systems

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Bandwidth control in a perovskite-type3d1-correlated metalCa1−x

Cited by 177 publications

References 67 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

Electronic structure of Ca 1 − x Sr x VO 3 : A tale of two energy scales

Generalized dynamical mean-field theory in the physics of strongly correlated systems

Contact Info

Product

Resources

About

Electronic structure of Ca _{1 −
x} Sr _x VO ₃ : A tale of two energy scales