Effect of oxygen vacancies on electronic states of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CaVO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn><mml:mi mathvariant="normal">−</mml:mi><mml:mi mathvariant="normal">δ</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SrVO</mml:mi></mml

Aiura, Y.; Fumitoshi, Iga; Nishihara, Y.; Ohnuki, H.; Kato, Hidemi

doi:10.1103/physrevb.47.6732

Cited by 41 publications

(29 citation statements)

References 29 publications

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“…The slight differences in the quasiparticle peaks (see Alphen experiments and thermodynamics [13,43]. We note that the effective mass of CaVO 3 obtained from optical experiments is somewhat larger, i.e., m * /m 0 = 3.9 [16].…”

Section: A Dynamical Mean-field Theorymentioning

confidence: 99%

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Comparative study of correlation effects inCaVO3andSrV

et al. 2005

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We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO 3 and orthorhombic CaVO 3 . Both systems are found to be strongly correlated metals, but not on the verge of a metal-insulator transition.In spite of the considerably smaller V-O-V bond angle in CaVO 3 the LDA+DMFT spectra of the two systems for energies E < E F are very similar, their quasiparticle parts being almost identical.The calculated spectrum for E > E F shows more pronounced, albeit still small, differences. This is in contrast to earlier theoretical and experimental conclusions, but in good agreement with recent bulk-sensitive photoemission and x-ray absorption experiments.

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Section: A Dynamical Mean-field Theorymentioning

confidence: 99%

“…Subsequently, thermodynamic properties were studied, and the Sommerfeld coefficient, resistivity, and paramagnetic susceptibility were found to be essentially independent of x [13].…”

Section: Introductionmentioning

confidence: 99%

Comparative study of correlation effects inCaVO3andSrV

et al. 2005

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“…This idea was further supported by several experimental results on transition metal compound suggesting that the metallic state can be described as a Fermi liquid with effective masses larger than the ones predicted by bandstructure theory [9]. Moreover, with increasing resolution of photoemission experiments, structures could be resolved that very much looked like the ubiquitous lower Hubbard band and quasiparticle peak found in DMFT, for example in the series (Sr,Ca)VO 3 [44,45,46,47]. It was thus quite reasonable, to try to describe such materials within a Hubbard model [48,49].…”

Section: Further Application: Combining First Principles With Dmftsupporting

confidence: 58%

Dynamical Mean-Field Approximation and Cluster Methods for Correlated Electron Systems

Pruschke

Computational Many-Particle Physics

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Among the various approximate methods used to study many-particle systems the simplest are mean-field theories, which map the interacting lattice problem onto an effective single-site model in an effective field. Based on the assumption that one can neglect non-local fluctuations, they allow to construct a comprehensive and thermodynamically consistent description of the system and calculate various properties, for example phase diagrams. Well-known examples for successful mean-field theories are the Weiss theory for spin models or the Bardeen-Cooper-Schrieffer theory for superconductivity. In the case of interacting electrons the proper choice of the mean-field becomes important. It turns out that a static description is no longer appropriate. Instead, a dynamical mean-field has to be introduced, leading to a complicated effective single-site problem, a so-called quantum impurity problem.This chapter gives an overview of the basics of dynamical mean-field theory and the techniques used to solve the effective quantum impurity problem. Some key results for models of interacting electrons, limitations as well as extensions that systematically include non-local physics are presented. IntroductionStrongly correlated electron systems still present a major challenge for a theoretical treatment. The simplest model describing correlation effects in solids is the oneband Hubbard model [1,2,3] where we use the standard notation of second quantization to represent the electrons for a given lattice site R i and spin orientation σ by annihilation (creation) operators c

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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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Effect of oxygen vacancies on electronic states ofCaVO3−δandSrVO

Cited by 41 publications

References 29 publications

Comparative study of correlation effects inCaVO3andSrV

Comparative study of correlation effects inCaVO3andSrV

Dynamical Mean-Field Approximation and Cluster Methods for Correlated Electron Systems

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

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