Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow><mml:mi mathvariant="normal">S</mml:mi><mml:mi mathvariant="normal">r</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi><mml:mi mathvariant="normal">a</mml:mi></mml:mrow><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mrow><mml:

Sekiyama, A.; Fujiwara, H.; Imada, S.; Suga, S.; Eisaki, H.; Uchida, S.; Takegahara, Katsuhiko; Harima, Hisatomo; Saitoh, Y.; Некрасов, И. А.; Keller, G.; Kondakov, D. E.; Kozhevnikov, Anton; Pruschke, Thomas; Held, Karsten; Vollhardt, D.; Анисимов, В. И.

doi:10.1103/physrevlett.93.156402

Cited by 244 publications

(294 citation statements)

References 33 publications

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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%

“…1.5 the LDA+DMFT(QMC) spectral functions at 300K are compared with experimental high-resolution bulk PES. For this purpose the full theoretical spectra were multiplied with the Fermi function at the experimental temperature (20 K) and were Gauss broadened with the experimental resolution of 0.1 eV [104]. The quasiparticle peaks in theory and experiment are seen to be in very good agreement.…”

Section: Single-particle Spectrum Of Correlated Electrons In Materialsmentioning

confidence: 99%

“…LDA+DMFT(QMC) spectral functions of SrVO 3 and CaVO 3 were calculated by Sekiyama et al [104] by starting from the respective LDA DOS of the two materials; they are shown in Fig. 1.4.…”

Section: Single-particle Spectrum Of Correlated Electrons In Materialsmentioning

confidence: 99%

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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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Section: Single-particle Spectrum Of Correlated Electrons In Materialsmentioning

confidence: 99%

Section: Single-particle Spectrum Of Correlated Electrons In Materialsmentioning

confidence: 99%

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Dynamical Mean-Field Theory

Vollhardt

Byczuk

Kollar

2011

Springer Series in Solid-State Sciences

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“…Due to this crystal-field splitting, the nominal electronic configuration of vanadium is t 1 2g e 0 g . Experimentally, diverse manifestations of many-body effects have been established in SrVO 3 : Photoemission spectroscopy 116) and specific heat measurements 117) both find a mass enhancement of a factor of two compared to bandtheory, while effective masses extracted from optical spectroscopy are even slightly larger. 118) A closer inspection yields a kink in the self-energy and hence the energymomentum dispersion.…”

Section: The Materialsmentioning

confidence: 99%

“…119,120) Concomitant with the bandwidth narrowing, the one-particle spectrum exhibits a satellite feature below the quasi-particle peak. 116,[121][122][123] This satellite has been interpreted as the lower Hubbard band, i.e., the remnant of the atomic-like t 1 1g → d 0 multiplet transition of a single vanadium atom in said crystal-field environment.…”

Section: The Materialsmentioning

confidence: 99%

Towards ab initio Calculations with the Dynamical Vertex Approximation

et al. 2018

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While key effects of the many-body problem-such as Kondo and Mott physics-can be understood in terms of onsite correlations, non-local fluctuations of charge, spin, and pairing amplitudes are at the heart of the most fascinating and unresolved phenomena in condensed matter physics. Here, we review recent progress in diagrammatic extensions to dynamical mean-field theory for ab initio materials calculations. We first recapitulate the quantum field theoretical background behind the two-particle vertex. Next we discuss latest algorithmic advances in quantum Monte Carlo simulations for calculating such two-particle quantities using worm sampling and vertex asymptotics, before giving an introduction to the ab initio dynamical vertex approximation (AbinitioDΓA). Finally, we highlight the potential of AbinitioDΓA by detailing results for the prototypical correlated metal SrVO 3 .

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Many Body Perturbation Theory, Dynamical Mean Field Theory and All That

Biermann

Lichtenstein

2017

Handbook of Solid State Chemistry

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This chapter gives an introduction to the theoretical description of strongly correlated materials from first principles. Recent progress in the numerical solution of effective quantum impurity problems within continuous‐time Quantum Monte Carlo schemes has opened the way to efficient dynamical mean field theory‐based simulations of finite‐temperature properties of correlated solids. Here, we review the combinations of dynamical mean‐field theory (DMFT) with density functional theory (DFT) or first‐order many‐body perturbation theory (the so‐called “GW approximation”) from a general functional formulation point of view, putting them into perspective with dual fermion and boson approaches. The goal of these theoretical constructions is to retain the many‐body aspects of local atomic physics within the extended solid. We will describe the current state‐of‐the‐art and future challenges.

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Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra ofSr1−xCax

Cited by 244 publications

References 33 publications

Dynamical Mean-Field Theory

Dynamical Mean-Field Theory

Towards ab initio Calculations with the Dynamical Vertex Approximation

Many Body Perturbation Theory, Dynamical Mean Field Theory and All That

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