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Physical review. B, Condensed matter

Application of tridiagonalization to the many-body problem. II. Finite T

Jay D. Mancini, Daniel Charles Mattis

Published Jun 15, 1984• 23 citations
Publisher

Abstract

In a previous paper of the same title, we obtained the ground-state energy of a magnetic (Wolff-model) impurity in a nonmagnetic metal. In the present Brief Report, we calculate the impurity's contribution to the density of states and heat capacity of the metal at low temperatures. Here, the Lancz\"os reduction ("tridiagonalization") converges less rapidly, so that our results are of qualitative merit only. Nevertheless, we confirm the validity of perturbation theory in the weak-coupling regime, and find, at strong coupling, that the interaction introduces an extra fraction $\frac{2}{N}$ of states at the Fermi level.

DOI
10.1103/physrevb.29.6988

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In a previous paper of the same title, we obtained the ground-state energy of a magnetic (Wolff-model) impurity in a nonmagnetic metal. In the present Brief Report, we calculate the impurity's contribution to the density of states and heat capacity of the metal at low temperatures. Here, the Lancz"os reduction ("tridiagonalization") converges less rapidly, so that our results are of qualitative merit only. Nevertheless, we confirm the validity of perturbation theory in the weak-coupling regime, and find, at strong coupling, that the interaction introduces an extra fraction 2N\frac{2}{N}N2​ of states at the Fermi level.
We report preliminary results of convergence properties for nonperturbative resolvent approximations to Anderson-like models of magnetic ions in metals. Our study is initially focused on the spin- 1/2 Anderson model for magnetic impurities, but the methods studied can include multiplet and crystal-field effects which are needed for more accurate descriptions of real systems. We will compare the nonperturbative Lanczos method (tridiagonalization) and similar truncation schemes to exact ground-state energies for the impurity model and assess the efficacy of these nonperturbative approaches to understanding the Anderson lattice, heavy fermions, and other strongly interacting electronic systems.
By combining conventional finite-temperature many-body perturbation theory with cluster expansions, we develop a systematic method to carry out high order arbitrary temperature perturbative calculations on a computer. The method is well suited to studying the thermodynamic properties of quantum disordered and quantum critical phases at finite temperatures. As an application, we calculate the magnetic susceptibility, internal energy, and specific heat of the bilayer Heisenberg model. It is shown that for a wide range of coupling constants these expansions show excellent convergence at all temperatures. Comparing the direct series (without extrapolations) for the bulk susceptibility to quantum Monte Carlo simulations we find an almost perfect agreement between the two methods even at the quantum critical coupling separating the dimerized and antiferromagnetic phases. The convergence fails only at very low temperatures, which are also difficult to reach by quantum Monte Carlo simulations.
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 Mott transition in a multiorbital Hubbard model involving subbands of different widths is studied within the dynamical mean-field theory. Using the iterated perturbation theory for the quantum impurity problem it is shown that at low temperatures interorbital Coulomb interactions give rise to a single first-order transition rather than a sequence of orbital selective transitions. Impurity calculations based on the Quantum Monte Carlo method confirm this qualitative behavior. Nevertheless, at finite temperatures, the degree of metallic or insulating behavior of the subbands differs greatly. Thus, on the metallic side of the transition, the narrow band can exhibit quasi-insulating features, whereas on the insulating side the wide band exhibits pronounced bad-metal behavior. This complexity might partly explain contradictory results between several previous works.