Mott Transition and Suppression of Orbital Fluctuations in Orthorhombic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:msup><mml:mi>d</mml:mi><mml:mn>1</mml:mn></mml:msup></mml:math>Perovskites

Pavarini, Eva; Biermann, Silke; Poteryaev, A. I.; Lichtenstein, A. I.; Georges, Antoine; Andersen, O. K.

doi:10.1103/physrevlett.92.176403

Cited by 465 publications

(638 citation statements)

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“…The inset of Fig. 1.4 shows that the effect of temperature on the spectrum is weak for T 700 K. Detailed spectra of SrVO 3 and CaVO 3 were also computed by Pavarini et al [106].…”

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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“…The inset of Fig. 1.4 shows that the effect of temperature on the spectrum is weak for T 700 K. Detailed spectra of SrVO 3 and CaVO 3 were also computed by Pavarini et al [106].…”

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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“…In fact, there has been recently a growing activity associated with the Wannier formalism in the context of many-body approaches. The use of Wannier basis sets in the LDA+ DMFT context has been lately pioneered by several groups, using either the Nth order muffin-tin orbital ͑NMTO͒ framework [18][19][20][21] or other types of Wannier constructions based on the linear muffin-tin orbital ͑LMTO͒ framework. [22][23][24][25] For a detailed presentation of such implementations see Ref.…”

Section: Introductionmentioning

confidence: 99%

“…29,30 Second, we constructed Wannier functions using the Nth order MTO ͑NMTO͒ framework following Andersen and co-workers [31][32][33] which has first been used in the LDA+ DMFT context in Ref. 18 and actively used since then ͑e.g., Refs. 19 and 34-36͒.…”

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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“…Thus, rigorous inclusion of the dynamical effects captured by DMFT is important in the TDDFT case as well. [34][35] and experimental studies 36 show that YTiO 3 is a Mott insulator. Our DMFT result for the spectral function is in agreement with these conclusions (Fig.2 left, the details of the calculations are given in the caption).…”

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confidence: 99%

Nonadiabatic exchange-correlation kernel for strongly correlated materials

Turkowski

Rahman

2017

J. Phys.: Condens. Matter

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ABSTRACT. We formulate a rigorous method for calculating a nonadiabatic (frequencydependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within Time-Dependent Density Functional Theory (TDDFT). To do so we use the expression for charge susceptibility provided by Dynamical Mean Field Theory (DMFT) for the effective multi-orbital Hubbard Model. We tested our formalism by applying it to the one-band Hubbard model: our nonadiabatic kernel leads to a significant modification of the excitation spectrum, shifting the peak that appears in adiabatic (simplified) solutions and disclosing a new one, in agreement with the DMFT solution. We also used our method to track the nonequilibrium charge-density response of a multi-orbital perovskite Mott insulator, YTiO 3 , to a perturbation by a femtosecond (fs) laser pulse. The results were quite different from those provided by the corresponding adiabatic formalism. These initial investigations indicate that electron-electron correlations and nonadiabatic features can significantly affect the spectrum and nonequilibrium properties of strongly correlated systems. Introduction.--Correct description of the physical, including nonequilibrium, properties of strongly correlated electron systems is one of the most important goals of the condensed matter and material science communities. These systems demonstrate unusual properties with many potential applications both in bulk (high-temperature superconductivity, exotic interplay of magnetism and superconductivity, giant magneto-resistance, etc.) (see, for example Ref.[1]) and in the nanocase (for example, antiferromagnetism in small Fe chains, 2 exotic charge carrier generation in the insulating phase of a VO 2 nanosystem, 3 and anomalous lattice expansion 4,5 and room temperature ferromagnetism 6 in CeO 2 nanostructures). From the perspective of technological applications, nanostructures look even more promising than bulk, since they afford additional channels for tuning a system's properties by varying its size and geometry and by putting it on different substrates. Description of experimentally observed properties as well as prediction of new strongly correlated systems with desired properties requires reliable theoretical and computational tools.

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Mott Transition and Suppression of Orbital Fluctuations in Orthorhombic3d1Perovskites

Cited by 465 publications

References 32 publications

Dynamical Mean-Field Theory

Dynamical Mean-Field Theory

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

Nonadiabatic exchange-correlation kernel for strongly correlated materials

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