Combining density-functional and dynamical-mean-field theory for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">La</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mi>−</mml:mi><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="no

Zölfl, M.; Pruschke, Thomas; Keller, J.; Poteryaev, A. I.; Некрасов, И. А.; Анисимов, В. И.

doi:10.1103/physrevb.61.12810

Cited by 44 publications

(62 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…51,52 This mapping, which becomes exact in the limit of large coordination number of the lattice, 53 allows one to investigate the dynamics of correlated lattice electrons non-perturbatively at all interaction strengths. We use the LDA+DMFT ab initio technique 17,18,19,23 (for an introduction see, 22 for reviews see 20,21,54,55 ) to investigate correlation effects in Sr 2 RuO 4 . The effective impurity problem corresponding to the many-body Hamiltonian is solved by quantum Monte Carlo simulations.…”

Section: B Lda+dmft(qmc) Results: Effect Of Correlationsmentioning

confidence: 99%

“…By applying the ab initio LDA+DMFT approach 17,18,19,20,21,22 the corresponding structure in the many-body spectrum was later indeed identified as the LHB. 17,19,23,24,25 While in d 1 compounds the 3d-band is usually well separated from the oxygen 2p band (making the experimental observation and theoretical interpretation as the LHB relatively simple) the energy separation between the Ru-4d and O-2p states in Sr 2 RuO 4 is much smaller (see below). In this case the LHB may overlap with the oxygen 2p bands, making the interpretation of structures in the experimental spectra ambiguous.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Evidence for strong electronic correlations in the spectra ofSr2RuO4

et al. 2007

Self Cite

View full text Add to dashboard Cite

The importance of electronic correlation effects in the layered perovskite Sr2RuO4 is evidenced. To this end we use state-of-the-art LDA+DMFT (Local Density Approximation + Dynamical MeanField Theory) in the basis of Wannier functions to compute spectral functions and the quasiparticle dispersion of Sr2RuO4. The spectra are found to be in good agreement with various spectroscopic experiments. We also calculate the k-dependence of the quasiparticle bands and compare the results with new angle resolved photoemission (ARPES) data. Two typical manifestations of strong Coulomb correlations are revealed: (i) the calculated quasiparticle mass enhancement of m * /m ≈ 2.5 agrees with various experimental results, and (ii) the satellite structure at about 3 eV binding energy observed in photoemission experiments is shown to be the lower Hubbard band. For these reasons Sr2RuO4 is identified as a strongly correlated 4d electron material.

show abstract

Section: B Lda+dmft(qmc) Results: Effect Of Correlationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Evidence for strong electronic correlations in the spectra ofSr2RuO4

et al. 2007

Self Cite

View full text Add to dashboard Cite

show abstract

“…The resulting value of the averaged Coulomb interaction isŪ = 3.55 eV (Ū = U ′ for t 2g orbitals [10,34]) and J = 1.0 eV. The intra-orbital Coulomb repulsion U is then fixed by rotational invariance to U = U ′ + 2J = 5.55 eV.…”

Section: A Dynamical Mean-field Theorymentioning

confidence: 99%

Comparative study of correlation effects inCaVO3andSrV

et al. 2005

Self Cite

View full text Add to dashboard Cite

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.

show abstract

“…Ref. 68). This approach allows for a direct identification of different excitation channels (i.e., different initial particle numbers) and a distinction between a 1g and e π g states.…”

Section: B Single-particle Propertiesmentioning

confidence: 99%

“…Since U and U ′ are not independent, the two valuesŪ and J are sufficient to determine U from this relation. 63,68 The DMFT maps the lattice problem (1) onto an effective, self-consistent impurity problem. A reliable method to solve this (multi-band) quantum impurity problem is provided by quantum Monte Carlo (QMC) simulations, 64 which are combined with the maximum entropy method 65 for the calculation of spectral functions from the imaginary time QMC data.…”

Section: A Microscopic Theory For Liv2o4mentioning

confidence: 99%

Orbital state and magnetic properties ofLiV2O4

et al. 2003

Self Cite

View full text Add to dashboard Cite

LiV2O4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV2O4 obtained from a combination of density functional theory within the local density approximation and dynamical mean-field theory (DMFT). The DMFT equations are solved by quantum Monte Carlo simulations. The trigonal crystal field splits the V 3d orbitals such that the a1g and e π g orbitals cross the Fermi level, with the former being slightly lower in energy and narrower in bandwidth. In this situation, the d-d Coulomb interaction leads to an almost localization of one electron per V ion in the a1g orbital, while the e π g orbitals form relatively broad bands with 1/8 filling. The theoretical high-temperature paramagnetic susceptibility χ(T ) follows a Curie-Weiss law with an effective paramagnetic moment p ef f =1.65 in agreement with the experimental results.

show abstract

Combining density-functional and dynamical-mean-field theory forLa1−xSrx
M. Zölfl
¹
,
Thomas Pruschke
²
,
J. Keller
³

et al.

Cited by 44 publications

References 23 publications

Evidence for strong electronic correlations in the spectra ofSr2RuO4

Evidence for strong electronic correlations in the spectra ofSr2RuO4

Comparative study of correlation effects inCaVO3andSrV

Orbital state and magnetic properties ofLiV2O4

Contact Info

Product

Resources

About

Combining density-functional and dynamical-mean-field theory forLa1−xSrxM. Zölfl1, Thomas Pruschke2, J. Keller3 et al.

Cited by 44 publications

References 23 publications

Evidence for strong electronic correlations in the spectra ofSr2RuO4

Evidence for strong electronic correlations in the spectra ofSr2RuO4

Comparative study of correlation effects inCaVO3andSrV

Orbital state and magnetic properties ofLiV2O4

Contact Info

Product

Resources

About

Combining density-functional and dynamical-mean-field theory forLa1−xSrx
M. Zölfl
¹
,
Thomas Pruschke
²
,
J. Keller
³

et al.