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Journal of Physics C Solid State Physics

Single-particle excitations in narrow energy bands

K. A. Chao

Published Jul 7, 1974• 9 citations
Publisher

Abstract

The Hubbard hamiltonian is analysed by means of Gutzwiller's variational scheme for both the nondegenerate and the degenerate band models. The single-particle excitations in the correlated ground state, which is determined by a balance between the electron hopping energy and the intra-atomic interaction energy, are investigated for arbitrary electron density and arbitrary correlation strength. It is found that the single-particle excitation energies forming a quasi-energy band. The centre of gravity of the quasi band is shifted from that of the bare band, and the bulk part of the density of states function for the quasi particles is narrowed by the correlation effect. Both the shift and the narrowing are spin-dependent. In the limit of strong correlation, our results agree with those obtained by Harris and Lange (1967) and Roth (1969).

DOI
10.1088/0022-3719/7/13/007

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The Hubbard hamiltonian is analysed by means of Gutzwiller's variational scheme for both the nondegenerate and the degenerate band models. The single-particle excitations in the correlated ground state, which is determined by a balance between the electron hopping energy and the intra-atomic interaction energy, are investigated for arbitrary electron density and arbitrary correlation strength. It is found that the single-particle excitation energies forming a quasi-energy band. The centre of gravity of the quasi band is shifted from that of the bare band, and the bulk part of the density of states function for the quasi particles is narrowed by the correlation effect. Both the shift and the narrowing are spin-dependent. In the limit of strong correlation, our results agree with those obtained by Harris and Lange (1967) and Roth (1969).
The ground-state wave function for the electrons in a narrow sss band is investigated for arbitrary density of electrons and arbitrary strength of interaction. An approximation is proposed which limits all the calculations to counting certain types of configurations and attaching the proper weights. The expectation values of the one-particle and two-particle density matrix are computed for the ferromagnetic and for the non-ferromagnetic case. The ground-state energy is obtained under the assumption that only the intra-atomic Coulomb interaction is of importance. Ferromagnetism is found to occur if the density of states is large at the band edges rather than in the center, and if the intra-atomic Coulomb repulsion is sufficiently strong. The relation of this approximation to certain exact results for one-dimensional models is discussed.
Hubbard's model for studying correlation effects in systems with narrow energy bands is analyzed by means of a technique which allows the calculation of moments of the individual peaks in the spectral weight function for single-particle excitations. The analysis of the zeroth moments of the peaks shows that the total weight in the bands depends on the strength of the kinetic-energy term in the Hamiltonian even though the bands may be narrow and widely separated. This conclusion is illustrated and verified by an exact calculation for the case when there are only two lattice sites. Analysis of first and higher moments yields results for nonmagnetic or paramagnetic phases which are in qualitative agreement with Hubbard's improved solution. However, we find that (a) there occurs a spin-dependent shift in the band energies which has not been obtained by other treatments of the model and which energetically favors ferromagnetism, and (b) single-particle excitations are more heavily damped in antiferromagnetic than in isomorphic paramagnetic phases.
An improved version of Hubbard's treatment of correlation in a nondegenerate narrow band is obtained by the use of a new Green's-function decoupling scheme. The resulting one-electron Green's function has two poles on the real axis corresponding to a splitting of the electron bands due to the strong correlations between electrons on the same site. This is the same result that Hubbard obtained, but in our case the poles are shifted and their positions agree with the results of Harris and Lange, who used a moment technique. The theory is applied to a simple cubic lattice with nearest-neighbor interaction, and the lattice is found to be ferromagnetic in the strongly correlated limit for a sufficiently large number of electrons per atom. An examination of the low-density limit shows that the two-pole approximation does not reduce to Kanamori's TTT-matrix result, a failing which it shares with Hubbard's theory. A method is outlined for improving the theory so as to give the correct low-density result. In addition, the possibility of obtaining a minimum principle for the theory is explored.
The variational scheme of Gutzwiller has been reexamined so as to apply it to the case of degenerate narrow bands. The ground-state wave function for electrons is investigated for an arbitrary density of electrons and an arbitrary strength of interaction. The typical features of a metal, particularly the Fermi surface, are preserved in this approach as opposed to some other methods. The Coulomb repulsion among electrons scatters the electrons from below to above the Fermi surface of uncorrelated bands. Under the assumption that only the intra-atomic Coulomb interaction is important, the probability of electrons being scattered is larger for the paramagnetic state than for the ferromagnetic state. Therefore the ferromagnetic ground state is favored if the density of states is large at the band edges. The degenerate-band-model Hamiltonian is spin dependent, hence the results obtained from it do not have to obey the theorem of Lieb and Mattis.
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.
The Hubbard model with strong correlation is investigated in an auxiliary boson-fermion Hamiltonian, where electrons are described by fermionic pair-excitations of auxiliary particles. Auxiliary particles are localized because of a local gauge symmetry, which is required to guarantee the equivalence between the Hubbard model and the auxiliary-particle Hamiltonian. The density of states of electrons has a double-peak structure in nearly-half filled cases. The main band is broad and deep, and it is consistent with the alloy analogy of the Hubbard model. The other is narrow and at the top of the main band, where the chemical potential lies. The narrow peak can be interpreted in terms of the formation of heavy quasiparticles or heavy electrons. The mass enhancement factor of heavy electrons is consistent with the Gutzwiller variational treatment of the Hubbard model.