Orbital state and magnetic properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">LiV</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Некрасов, И. А.; Pchelkina, Z. V.; Keller, G.; Pruschke, Thomas; Held, Karsten; Krimmel, A.; Vollhardt, D.; Анисимов, В. И.

doi:10.1103/physrevb.67.085111

Cited by 39 publications

(30 citation statements)

References 78 publications

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“…Then, the hybridisation between those two subsets of electrons, as in f -electron materials, can give rise to heavy Fermion effects. Nekrasov et al (442) found a strong competition between antiferromagnetic direct (the exchange constant corresponds to an energy ≈-450 k B K) and ferromagnetic double exchange (≈ 1090 k B K). With these estimates it appears to be reasonable that these two contributions almost cancel so that the Kondo exchange (≈-630 k B K) prevails, resulting in heavy Fermion Kondo physics.…”

Section: 37mentioning

confidence: 99%

Electronic structure calculations using dynamical mean field theory

Held

2007

Advances in Physics

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The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f -electron systems. The standard approach to material calculations, the density functional theory in its local density approximation (LDA), incorporates electronic correlations only very rudimentarily and fails if the correlations are strong. Encouraged by the success of dynamical mean field theory (DMFT) in dealing with strongly correlated model Hamiltonians, physicists from the bandstructure and the many-body community have joined forces and developed a combined LDA+DMFT method recently. Depending on the strength of electronic correlations, this new approach yields a weakly correlated metal as in LDA, a strongly correlated metal, or a Mott insulator. By now, this approach is widely regarded as a breakthrough for electronic structure calculations of strongly correlated materials.The author will review this LDA+DMFT method and also discuss alternative approaches to employ DMFT in electronic structure calculations, for example, by replacing the LDA part by the so-called GW approximation. Different methods to solve the DMFT equations are introduced with a focus on those that are suitable for realistic calculations with many orbitals. An overview of the successful application of LDA+DMFT to a wide variety of materials, ranging from Pu and Ce, to Fe and Ni, to numerous transition metal oxides, is given.

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Section: 37mentioning

confidence: 99%

Electronic structure calculations using dynamical mean field theory

Held

2007

Advances in Physics

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465

444

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“…In this respect LDA+DMFT, the recent merger [2][3][4][5][6] of LDA with the many-body dynamical mean-field theory (DMFT) [7][8][9][10], is a promising new approach which includes many-body aspects into realistic calculations. It has been successfully applied, in particular to calculate the total (k-integrated) spectra of transition-metal oxides like LaTiO 3 [2,11], [12][13][14], Sr(Ca)VO 3 [14][15][16][17][18][19][20], LiV 2 O 4 [21], Ca 2−x Sr x RuO 4 [22,23], CrO 2 [24], but also of Ni [25], Fe [25], and f -electron systems like Pu [26,27] and Ce [28][29][30][31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Momentum-resolved spectral functions ofSrVO3calculated byLDA+DMFT

et al. 2006

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LDA+DMFT, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate k-integrated spectra accessible by photoemission spectroscopy. In this paper, we calculate k-resolved spectral functions by LDA+DMFT. To this end, we employ the N th order muffin-tin (NMTO) downfolding to set up an effective low-energy Hamiltonian with three t 2g orbitals. This downfolded Hamiltonian is solved by DMFT yielding k-dependent spectra. Our results show renormalized quasiparticle bands over a broad energy range from -0.7 eV to +0.9 eV with small "kinks", discernible in the dispersion below the Fermi energy.

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“…Combined with the maximum entropy method [36], this technique allows us to calculate spectral functions [37,38,39,40].…”

Section: A Dynamical Mean-field Theorymentioning

confidence: 99%

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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Orbital state and magnetic properties ofLiV2O4

Cited by 39 publications

References 78 publications

Electronic structure calculations using dynamical mean field theory

Electronic structure calculations using dynamical mean field theory

Momentum-resolved spectral functions ofSrVO3calculated byLDA+DMFT

Comparative study of correlation effects inCaVO3andSrV

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