LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

Kuneš, J.; Leonov, I.; Augustinský, Pavel; Křápek, Vlastimil; Kollar, Marcus; Vollhardt, D.

doi:10.1140/epjst/e2017-70054-6

Cited by 24 publications

(6 citation statements)

References 250 publications

(424 reference statements)

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“…As a starting point, we compute the electronic structure and phase stability of paramagnetic FeSe. To this end, we evaluate the total energy of FeSe as a function of lattice volume by employing a fully charge self-consistent (csc) DFT+DMFT scheme 30,31 and compare the result with that obtained from non-charge self-consistent (ncsc) DFT+DMFT calculations 24 (Fig. 1).…”

Section: A Phase Stability and Local Magnetic Momentsmentioning

confidence: 99%

Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion

et al. 2017

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We present results of a detailed theoretical study of the electronic, magnetic, and structural properties of the chalcogenide parent system FeSe using a fully charge self-consistent implementation of the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we predict a remarkable change of the electronic structure of FeSe which is accompanied by a complete reconstruction of the Fermi surface topology (Lifshitz transition) upon a moderate expansion of the lattice volume. The phase transition results in a change of the in-plane magnetic nesting wave vector from (π, π) to (π, 0) and is associated with a transition from itinerant to orbitalselective localized magnetic moments. We attribute this behavior to a correlation-induced shift of the van Hove singularity of the Fe t2 bands at the M-point across the Fermi level. Our results reveal a strong orbital-selective renormalization of the effective mass m * /m of the Fe 3d electrons upon expansion. The largest effect occurs in the Fe xy orbital, which gives rise to a non-Fermi-liquid-like behavior above the transition. The behavior of the momentum-resolved magnetic susceptibility χ(q) demonstrates that magnetic correlations are also characterized by a pronounced orbital selectivity, suggesting a spin-fluctuation origin of the nematic phase of paramagnetic FeSe. We conjecture that the anomalous behavior of FeSe upon expansion is associated with the proximity of the Fe t2 van Hove singularity to the Fermi level and the sensitive dependence of its position on external conditions.

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Section: A Phase Stability and Local Magnetic Momentsmentioning

confidence: 99%

Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion

et al. 2017

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“…The same formalism is also used to compute ground state properties such as equilibrium lattice parameters and bulk modulus. In the last decade it has been demonstrated that within the combined DFT and Dynamical Mean-Field Theory [5][6][7][8] , the so called LDA+DMFT approach 9,10 , many of the electronic ground state properties of d-metal elements, their alloys and compounds can be properly described [9][10][11][12] . This is also true in the case of palladium for which the LDA calculation of the bulk modulus turns out to overestimate the experimental value by more than 10%.…”

Section: Introductionmentioning

confidence: 99%

Lattice dynamics of palladium in the presence of electronic correlations

et al. 2020

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We compute the phonon dispersion, density of states, and the Grüneisen parameters of bulk palladium in the combined Density Functional Theory and Dynamical Mean-Field Theory. When electronic correlations are taken into account we find a good agreement with the experimentally measured phonon spectra, and ground state properties (equilibrium lattice parameter and bulk modulus) in comparison with density functional theory results. At the same time we demonstrate that the previously predicted softening of the phonon mode along the [110] direction is absent in the presence of electronic correlations.

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“…The localization properties of the Wannier functions depend on the smoothness of the Bloch eigenstates in the momentum space (for details, see Ref. [81]). Recall that the Chern number c(V v ) determines the number of singularities in any section of the complex line bundle of valence band eigenspaces V v .…”

Section: Wannier Statesmentioning

confidence: 99%

Topological insulators and geometry of vector bundles

Сергеев

2023

SciPost Phys. Lect. Notes

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For a long time, band theory of solids has focused on the energy spectrum, or Hamiltonian eigenvalues. Recently, it was realized that the collection of eigenvectors also contains important physical information. The local geometry of eigenspaces determines the electric polarization, while their global twisting gives rise to the metallic surface states in topological insulators. These phenomena are central topics of the present notes. The shape of eigenspaces is also responsible for many intriguing physical analogies, which have their roots in the theory of vector bundles. We give an informal introduction to the geometry and topology of vector bundles and describe various physical models from this mathematical perspective.

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LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

Cited by 24 publications

References 250 publications

Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion

Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion

Lattice dynamics of palladium in the presence of electronic correlations

Topological insulators and geometry of vector bundles

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