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Progress of Theoretical Physics

Application of the Gutzwiller Method to Antiferromagnetism

F. Takano, M. Uchinami

Published May 1, 1975• 45 citations
Publisher

Abstract

The method of Gutzwiller in the problem of electron correlation in the Hubbard model is extended to the antiferromagnetic state. It is shown that the transition from the paramagnetic to the antiferromagnetic state occurs at a certain value of U (intraatomic Coulomb energy) for a fixed value of the electron concentration. In contrast to the result in the Hartree-Fock approximation, this value of U does not vanish even in the case when the magnetic zone boundary coincides with the Fermi surface. For extremely large values of U, the critical electron concentration is shown to approach to 1/2. Special care is taken in the case of the half-filled band, and our ground state energy is compared with that in the Hartree-Fock approximation. It is shown that for large value of U the Hartree-Fock energy is lower, but that for intermediate value of U our energy becomes lower for the special band structure.

DOI
10.1143/ptp.53.1267

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The method of Gutzwiller in the problem of electron correlation in the Hubbard model is extended to the antiferromagnetic state. It is shown that the transition from the paramagnetic to the antiferromagnetic state occurs at a certain value of U (intraatomic Coulomb energy) for a fixed value of the electron concentration. In contrast to the result in the Hartree-Fock approximation, this value of U does not vanish even in the case when the magnetic zone boundary coincides with the Fermi surface. For extremely large values of U, the critical electron concentration is shown to approach to 1/2. Special care is taken in the case of the half-filled band, and our ground state energy is compared with that in the Hartree-Fock approximation. It is shown that for large value of U the Hartree-Fock energy is lower, but that for intermediate value of U our energy becomes lower for the special band structure.
The variational approach initiated by Gutzwiller is extended to include antiferromagnetism. A simplified assumption corresponding to that adopted by him is used in order to evaluate the ground state energy of the Hubbard model and to draw the phase diagram similar to those constructed by Penn on the basis of the Hartree-Fock approximation. It is found that the antiferromagnetic state in the phase diagram is restricted to a narrow region bounded by threshold values for both the coupling constant and electron density. For sufficiently large intraatomic repulsion paramagnetic state becomes more stable than antiferromagnetic state except for the case of one electron per site. The phase transition between paramagnetic and antiferromagnetic states is of first order and the coexistence of these two states with different density occurs.
Antiferromagnetic and metal to insulator transitions in the ground state of a two dimensional half-filled Hubbard model with the nearest neighbor and the second nearest neighbor transfers (- t and t ′ , respectively) are studied by using the Hartree-Fock approximation. The results indicate that the phase diagram depends on the band structure or t ′ / t ratio; a discontinuous transition between the paramagnetic metallic (PM) and the antiferromagnetic insulator (AI) phases takes place for t ′ / t =0.2, while continuous transitions from PM to AM (antiferromagnetic metal) and then to AI phases take place for t ′ / t =0.5. The results are compared with those of the Gutzwiller approximation and discussed in the light of the other existing theories. The general importance of considering antiferromagnetism in this problem is emphasized.
Antiferromagnetic states of the half-filled Hubbard model on the d=1, 2, 3, and \ensuremath{\infty} dimensional lattices are systematically studied by using the Gutzwiller-type analytical approximation based on the slave-boson functional-integral approach. In all the cases investigated, antiferromagnetic states have lower energies than paramagnetic states even for infinitesimally small interactions, U. Calculated results of the ground-state energy E and the sublattice moment m for d=2 and 3 are in very good agreement with those of the Monte Carlo simulations. Even for d=1 the antiferromagnetic state in our Gutzwiller-type approximation has energy much closer to the exact one than the paramagnetic states in Gutzwiller's approximation and in Metzner-Vollhardt's approximation-free method. On the basis of the 1/d plot of E and m, a possibility of the 1/d expansion starting from the limit of d=\ensuremath{\infty} is discussed. It is also shown that the Brinkman-Rice metal-insulator transition does not take place at finite U for all d.
Antiferromagnetic and metal to insulator transitions in the ground state of two-dimensional half-filled and nearly half-filled Hubbard models with the nearest neighbor and the second nearest neighbor transfers (- t and t ′ , respectively) are studied by using the Green's function approach with the self-energy up to the second order in the coupling constant U . For a choice of the parameter value t ′ / t =0.2 the half-filled model undergoes the first order phase transition between paramagnetic metallic (PM) phase and antiferromagnetic insulator (AFI) phase at U / t =4.0 while the first order transition between PM and antiferromagnetic metallic (AFM) phases takes place for nearly half-filled band. The one-electron spectral density is calculated for the PM, AFM, and AFI phases near the phase boundaries. In the PM phase the quasi-particle dispersion indicates the band narrowing from the Hartree-Fock results and the flat band behavior as was indicated by previous stadies and was observed in high- T c cuprates. The quasi-particle dispersion in the AFM phase is seen to be close to the Hartree-Fock results.
We supplement (and critically overview) the existing extensive analysis of antiferromagnetic solution for the Hubbard model with a detailed discussion of two specific features, namely (i) the evolution of the magnetic (Slater) gap (here renormalized by the electronic correlations) into the Mott-Hubbard or atomic gap, and (ii) a rather weak renormalization of the effective mass by the correlations in the half-filled-band case, which contrasts with that for the paramagnetic case. The mass remains strongly enhanced in the non-half-filled-band case. We also stress the difference between magnetic and non-magnetic contributions to the gap. These results are discussed within the slave boson approach in the saddle-point approximation, in which there appears a non-linear staggered molecular field due to the electronic correlations that leads to the appearance of the magnetic gap. They reproduce correctly the ground-state energy in the limit of strong correlations. A brief comparison with the solution in the limit of infinite dimensions and the corresponding situation in the doubly-degenerate-band case with one electron per atom is also made. 1 1