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1991, Physical Review B
The electron-phonon interaction in mixed-valence systems is modeled on the basis of an Anderson-like Hamiltonian that describes a cluster of one metallic rare-earth cation surrounded by six anions. Coupling between the electronic and phononic variables is introduced, keeping two diR'erent phonon modes: a breathing and an asymmetric mode. The erst, related to the ionic radius, is treated exactly. The asymmetric mode, which determines the sd fhyb-ridization, is dealt with in the Born-Oppenheimer approximation. A variety of experimental results are adequately accounted for by this simple model, like the anomalous thermal expansion, the Debye-Wailer factor, the phonon softening and broadening, and the charge-distance correlation,
Zeitschrift f�r Physik B Condensed Matter and Quanta, 1978
A simplified periodic Anderson model, without spin and Hubbard correlation, coupled to a branch of optical phonons is presented and discussed in connection with Rare Earth compounds exhibiting a transition to a mixed valence state. The phonon self energy is approximately calculated by diagrammatic techniques and used for a study of boson modes originating from the interplay of phonons with f-electrons mixed into band states. It is shown that weakly damped low lying or even soft modes may exist in connection with the transition. The relevance of these results to real systems, possible shortcomings of the model and the relations to other work in this field is described.
Journal of Magnetism and Magnetic Materials, 1979
The consequences of electron-hole symmetry, the structure of phase diagrams and lattice properties of mixed valence compounds are discussed on the basis of the periodic Anderson model which was extended to include the interaction of 4f electrons and lattice vibrations.
Physical Review B, 2004
We study the half-breathing phonon in the three-band model of a high temperature superconductor, allowing for vibrations of atoms and resulting changes of hopping parameters. Two different approaches are compared. From the three-band model a t-J model with phonons can be derived, and phonon properties can be calculated. To make contact to density functional calculations, we also study the three-band model in the Hartree-Fock (HF) approximation. The paramagnetic HF solution, appropriate for the doped cuprates, has similarities to the local-density approximation (LDA). However, in contrast to the LDA, the existence of an antiferromagnetic insulating solution for the undoped system makes it possible to study the softening of the half-breathing phonon under doping. We find that although the HF approximation and the t-J model give similar softenings, these softenings happen in quite different ways. We also find that the HF approximation gives an incorrect doping and q dependence for the softening and too small a width for the (half-)breathing phonon.
Physical Review B, 2005
The energy of two-electron systems ͓exchange-coupled pairs of paramagnetic centers ͑D − centers͒ and bipolarons͔ is calculated for various distances between paramagnetic centers with regard to polaron effects for arbitrary coupling of electrons with a phonon field. Interaction of electrons with a phonon field is found by the Buymistrov-Pekar method. The calculations are made with a wave function ͑WF͒ in the form of expansion in Gaussians. Both the electronic correlations ͑direct dependence of the WF of a system on the interelectronic distance͒ and the permutation symmetry of the two-electron WF are taken into account. The lowest singlet 1 ⌺ g + and triplet 3 ⌺ u + terms are considered. Effects of electronic correlations are exemplified by the dependence of the energy and spatial distribution of the bipolaron WF on the distance between the centers of polaron polarization wells. A bipolaron corresponding to a two-center configuration is energetically unstable. The only minimum on the curve for the energy dependence of two polarons on the distance between the centers of their polarization wells corresponds to a one-center bipolaron configuration. For AgBr and AgCl we present the energies of the lowest singlet and triplet states of F 2 centers ͑ 1 ⌺ g and 3 ⌺ u terms͒ and those for 1 g and 1 u terms of F 2 + centers as a function of the distance between them ͑with a graph of various contributions into these energies͒. Control calculations performed for a hydrogen molecule with the use of a variational function suggested in the work yield the energies of the singlet and triplet states equal to −1.17416 and −0.78315 a.u. respectively, the equilibrium internuclear distance corresponds to R m = 1.4011 a.u. The contribution of phonons into the exchange interaction between paramagnetic centers has antiferromagnetic character. The exchange interaction caused by phonons is comparable in the order of magnitude with Coulomb exchange.
The phonon modulation of electron-electron interactions are calculated for solids described by tight-binding models. In some cases the interaction can be larger than the usual electron-phonon effects.
Physical Review B, 2015
The electron-phonon interaction plays a crucial role in many fields of physics and chemistry. Nevertheless, its actual calculation by means of modern many-body perturbation theory is weakened by the use of model Hamiltonians that are based on parameters difficult to extract from the experiments. Such shortcoming can be bypassed by using density-functional theory to evaluate the electron-phonon scattering amplitudes, phonon frequencies and electronic bare energies. In this work, we discuss how a consistent many-body diagrammatic expansion can be constructed on top of density-functional theory. In that context, the role played by screening and self-consistency when all the components of the electron-nucleus and nucleus-nucleus interactions are taken into account is paramount. A way to avoid overscreening is notably presented. Finally, we derive cancellations rules as well as internal consistency constraints in order to draw a clear, sound and practical scheme to merge many-body perturbation and density-functional theory.
Physical review letters, 2005
Physical Review Letters, 2004
We study the interaction of electrons with phonons in strongly correlated solids, having high-Tc cuprates in mind. Using sum-rules, we show that the apparent strength of this interaction strongly depends on the property studied. If the solid has a small fraction (doping) δ of charge carriers, the influence of the interaction on the phonon self-energy is reduced by a factor δ, while there is no corresponding reduction of the coupling seen in the electron self-energy. This supports the interpretation of recent photoemission experiments, assuming a strong coupling to phonons.
2000
We evaluate all the electron-phonon coupling terms derived from one and two-body electronic interactions, in both the adiabatic and the extreme nonadiabatic limit, for a dimer with a nondegenerate orbital built from atomic wave functions of Gaussian shape. Different forms of the Hamiltonian contributions result in the two limits.
Journal of Applied Physics, 2015
physica status solidi (b), 2005
We discuss the interplay between electron-electron and electron-phonon interactions for alkali-doped fullerides and high temperature superconductors. Due to the similarity of the electron and phonon energy scales, retardation effects are small for fullerides. This raises questions about the origin of superconductivity, since retardation effects are believed to be crucial for reducing effects of the Coulomb repulsion in conventional superconductors. We demonstrate that by treating the electron-electron and electronphonon interactions on an equal footing, superconductivity can be understood in terms of a local pairing. The Jahn-Teller character of the important phonons in fullerides plays a crucial role for this result. To describe effects of phonons in cuprates, we derive a t-J model with phonons from the three-band model. Using exact diagonalization for small clusters, we find that the anomalous softening of the half-breathing phonon as well as its doping dependence can be explained. By comparing the solution of the t-J model with the Hartree-Fock approximation for the three-band model, we address results obtained in the localdensity approximation for cuprates. We find that genuine many-body results, due to the interplay between the electron-electron and electron-phonon interactions, play an important role for the the results in the t-J model.
Journal of Magnetism and Magnetic Materials, 1980
Journal of Physics: Conference Series, 2008
The interplay between electron-phonon interaction and strong electronic correlation is analyzed by means of Dynamical Mean Field Theory. Suppressing all antiferromagnetic correlations, the electron-phonon interaction is found to be strongly suppressed by Coulomb repulsion. In particular, close to the Mott transition at halffilling the electron-phonon interaction has very little effect on quasiparticles: In fact it is possible to describe the low-energy physics in terms of an effective Hubbard model with a slightly renormalized repulsive coupling. The situation changes completely if antiferromagnetic correlations are included: Electron-phonon interaction has a strong effect on the electronic self-energy even for large values of the Coulomb repulsion. Phonon-induced modifications of electronic properties like, e.g. photoemission spectra, are therefore expected to be more pronounced in underdoped cuprates where antiferromagnetic correlations are stronger than in overdoped.
International Journal of Modern Physics B, 1999
We evaluate all the electron-phonon couplings derived from the one-body and two-body electronic interactions, in both the adiabatic and extreme non-adiabatic limit, for a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian shape. We find largely different values of the coupling parameters in the two limits, as well as different expressions of the corresponding terms in the Hamiltonian. Depending on the distance between the dimer ions, some of the two-body couplings are comparable, or even larger than the one-body ones.
Physical Review B, 1982
We have reconsidered an f dmod-el used by Entel et al. to investigate the effect of phonons on transitions in mixed-valence systems. By reformulating the problem we have found that an abrupt transition occurs between an antiferromagnetic solution with negative renormalized hybridization V to a paramagnetic solution with positive V when the f level moves in the d band. This transition is related to a change of sign of V but by no means to its cancellation. We have shown that, on the contrary, this model favors solutions with high absolute values of the renormalized hybridization.
Acta Physica Polonica A, 1995
We analyze the effect of on-site and on-bond electron-phonon (e-ph) coupling in different classes of quasi one-dimensional (1D) solids in terms of a single model. The model was originally developed to account for e-ph coupling in charge transfer crystals and to interpret their vibrational spectra. The same model is extended to conjugated polymers, showing that important information about the electronic structure can be obtained through a careful analysis of vibrational data. Evidence of e-ph coupling in the spectra of halogen-bridged transition-metal complexes is also presented. The unified model thus applies to different classes of 1D systems and yields transferable e-ph coupling constants.
The European Physical Journal D, 2021
We recently developed an approach for calculation of the electron–phonon (electron–ion in a more general case) coupling in materials based on tight-binding molecular dynamics simulations. In the present work, we utilize this approach to study partial contributions of inter- and intraband electron scattering events into total electron–phonon coupling in Al, Au, and Cu elemental metals and in AlCu alloy. We demonstrate that the interband scattering plays an important role in the electron–ion energy exchange process in Al and AlCu, whereas intraband d–d transitions are dominant in Au and Cu. Moreover, inter- and intraband transitions exhibit qualitatively different dependencies on the electron temperature. Our findings should be taken into account for the interpretation of experimental results on the electron–phonon coupling parameter. Graphic abstract
Springer Series in Materials Science, 2007
2008
Publication View. 35018700. Theory of electron-phonon interaction dressed with ionization energy (2008). Arulsamy, Andrew Das. Abstract. We prove that the mathematical structure of the ionization-energy dressed electron-electron ...
2m and the Born-Oppenheimer HamiltonianĤ BO (R) [4,5].Ĥ BO (R) depends on the nuclear configurationR, and for a fixed R, ⟨R|Ĥ BO (R) |R⟩ =Ĥ BO (R) is an electronic operator. This is particularly useful in the adiabatic regime (slow phonons), where the change in phonon coordinates 4.1 Publication: Finite-temperature density-matrix renormalization group method for electron-phonon systems: Thermodynamics and Holstein-polaron spectral functions 43 ... 4.1 Publication: Finite-temperature density-matrix renormalization group method for electronphonon systems: Thermodynamics and Holsteinpolaron spectral functions
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