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arXiv:0911.0982

Hubbard fermions band splitting at the strong intersite Coulomb interaction

Valerii Vladimirovich Val'kov, M. M. Korovushkin

Published Nov 5, 2009• 0 citations
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Abstract

The effect of the strong intersite Coulomb correlations on the formation of the electron structure of the t-V-model has been studied. A qualitatively new result has been obtained which consists in the occurrence of a split-off band of the Fermi states. The spectral intensity of this band increases with the enhancement of a doping level and is determined by the mean-square fluctuation of the occupation numbers. This leads to the qualitative change in the structure of the electron density of states.

DOI
10.48550/arxiv.0911.0982

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The effect of the strong intersite Coulomb correlations on the formation of the electron structure of the t-V-model has been studied. A qualitatively new result has been obtained which consists in the occurrence of a split-off band of the Fermi states. The spectral intensity of this band increases with the enhancement of a doping level and is determined by the mean-square fluctuation of the occupation numbers. This leads to the qualitative change in the structure of the electron density of states.
The diagram technique for Hubbard operators is used to investigate the influence of intersite Coulomb interactions on the energy structure and Cooper instability of strongly correlated fermions. Allowance for intersite correlations in doped Mott-Hubbard insulators is shown to lead to a splitting of the lower subband of Hubbard fermions and to the formation of a band of fluctuation states as soon as the intersite interaction energy becomes comparable to or exceeds the mean kinetic energy. The spectral intensity of the splitoff band is proportional to the root-mean-square fluctuation of the occupation numbers and increases with doping level. The predicted effect changes significantly the structure of the density of electronic states. This leads to a renormalization of the pole of the scattering amplitude in the Cooper channel and manifests itself as a nonuniform (in electron concentration) modification of the dependence of the critical superconducting transition temperature.
On the basis of the extended set of the irreducible operators orthogonal on Mori an effect of the intersite interactions on the formation of energy structure of the t − V –model has been studied. Qualitative new result consists in the appearance of an additional fluctuation band in the structure of energy spectrum. The formation of the fluctuation band is connected with the deviation of the occupation numbers from the nominal value. The spectral intensity of the fluctuation band depends on the carrier concentration and rises when the root-mean-square fluctuations of the occupation numbers are increased. Consequently at increase doping level there is a redistribution of the spectral weight between ordinary band and fluctuation band in favour of the last. This redistribution underlies a modification of integrated density of states.
The influence of spin and charge fluctuations on spectra of the two-dimensional fermionic Hubbard model is considered using the strong coupling diagram technique. Infinite sequences of diagrams containing ladder inserts, which describe the interaction of electrons with these fluctuations, are summed, and obtained equations are self-consistently solved for the ranges of Hubbard repulsions [Formula: see text], temperatures [Formula: see text] and electron concentrations [Formula: see text] with t the intersite hopping constant. For all considered U the system exhibits a transition to the long-range antiferromagnetic order at [Formula: see text]. At the same time no indication of charge ordering is observed. Obtained solutions agree satisfactorily with results of other approaches and obey moments sum rules. In the considered region of the U-T plane, the curve separating metallic solutions passes from [Formula: see text] at the highest temperatures to U = 2t at [Formula: see text] for half-filling. If only short-range fluctuations are allowed for the remaining part of this region is occupied by insulating solutions. Taking into account long-range fluctuations leads to strengthening of maxima tails, which transform a part of insulating solutions into bad-metal states. For low T, obtained results allow us to trace the gradual transition from the regime of strong correlations with the pronounced four-band structure and well-defined Mott gap for [Formula: see text] to the Slater regime of weak correlations with the spectral intensity having a dip along the boundary of the magnetic Brillouin zone due to an antiferromagnetic ordering for [Formula: see text]. For [Formula: see text] and [Formula: see text] doping leads to the occurrence of a pseudogap near the Fermi level, which is a consequence of the splitting out of a narrow band from a Hubbard subband. Obtained spectra feature waterfalls and Fermi arcs, which are similar to those observed in hole-doped cuprates.
In the general frame of a modified many-body perturbation theory, the single-band Hubbard model is treated in the limit of weak electron-electron interaction. In this modification the decomposition of the Hamiltonian into an effective free system and an effective perturbation is rearranged iteratively in each order of the formalism, resulting in a successive reduction of the interaction part. In comparison with conventional perturbation techniques, this means an extended range of validity. Imposing thermodynamic self-consistency, we calculate the wave-vector-dependent electronic self-energy up to second order and analyze the influence of the Coulomb correlations. Several well-known physical properties of the Hubbard model are recovered in characteristic single-particle quantities. Therefore, the effect of the band occupation n and the electron-electron repulsion U on spectral densities, band structures, densities of states, magnetization, etc. is investigated in detail. Some of the most remarkable results are: first, a splitting of the free Bloch band into two quasiparticle subbands when the coupling strength reaches moderate values. These subbands are linked by a small damping-induced background in the density of states and are separated roughly by an energy of the order of U. In addition, the upper subband is shifted to higher energies in the spectrum proportionally to U while the lower one is nearly fixed. Second, we found a paramagnetic-ferromagnetic phase diagram that has a critical coupling strength Uc{U}_{c}Uc​ and exhibits strong indications of a lower critical occupation number nc{n}_{c}nc​. There is no spontaneous magnetization in the system for parameters smaller than these values. Compared with the Stoner model, one thus obtains striking improvements. In many cases our conclusions for the weak-coupling limit are qualitatively in good agreement with well-known results in the strong-correlation regime.
Calculations of the single-particle spectral function for the two-band Hubbard model as a function of doping and nearest-neighbor Coulomb repulsion are performed on finite-size clusters. It is shown that for hole doping the effect of the nearest-neighbor Coulomb repulsion leads to the effective pinning of the Fermi energy, and to the creation of new states in the charge-transfer gap. For electron doping, however, the model behaves as a one-band Hubbard model with the Fermi energy moving into the conduction band. The results of this calculation are in qualitative agreement with some of the spectroscopic studies of the electronic structure at the Fermi energy of the high-temperature cuprate superconductors.