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AIP conference proceedings

Paramagnetic-antiferromagnetic transition in Hubbard model

J. Florencio, K. A. Chao

Published Jan 1, 1976• 0 citations
Publisher

Abstract

The Gutzwiller’s variational scheme is used to obtained a first order para‐antiferromagnetic transition in a s‐band Hubbard model including the virtual electron hoppings. The AFM ground state in the phase diagram is restricted between the electron densities n1<1 and n2=2−n. It is also bounded from below by a critical value of U/W. The complete AFM ordering appears only for n=1. As n approaches to n1 or n2 along the phase boundary, the AFM ordering gradually disappears. The AFM ordering is essentially due to the virtual electron hoppings. We also found an area in the phase diagram where the para‐ and the AF‐magnetic states coexist. As the temperature is raised, the present theory predicts a transition from the AFM insulating to the PM metallic state with the possibility of having an intermediate PM insulating state.

DOI
10.1063/1.30375

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The Gutzwiller’s variational scheme is used to obtained a first order para‐antiferromagnetic transition in a s‐band Hubbard model including the virtual electron hoppings. The AFM ground state in the phase diagram is restricted between the electron densities n1<1 and n2=2−n. It is also bounded from below by a critical value of U/W. The complete AFM ordering appears only for n=1. As n approaches to n1 or n2 along the phase boundary, the AFM ordering gradually disappears. The AFM ordering is essentially due to the virtual electron hoppings. We also found an area in the phase diagram where the para‐ and the AF‐magnetic states coexist. As the temperature is raised, the present theory predicts a transition from the AFM insulating to the PM metallic state with the possibility of having an intermediate PM insulating state.
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.
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.
We study the Hubbard model in infinite dimension d= infinity within an approximation reproducing simultaneously the atomic limit and the weak-coupling limit up to second order in the interaction strength U. Depending on U we find a paramagnetic metal, a paramagnetic insulator, or an antiferromagnetic insulator. The stability of the antiferromagnetic phase is investigated by calculating the grand canonical potential. We present the phase diagram in the T-U plane and results for the magnetization m as a function of temperature T. For small values of U the antiferromagnetic phase transition is continuous, but for larger values of U the approximation yields a first-order magnetic phase transition. Results for the density of states N( epsilon ) are presented; it either exhibits one single band or an upper and a lower Hubbard band separated by the Mott gap. The upper and lower Hubbard band may exhibit additional magnetic structure, depending on the value of T and U.
The Mott-Hubbard transition is studied in the context of the two-dimensional Hubbard model. Analytical calculations show the existence of a critical value Uc of the potential strength which separates a paramagnetic metallic phase from a paramagnetic insulating phase. Calculations of the density of states and double occupancy show that the ground state in the insulating phase contains always a small fraction of empty and doubly occupied sites. The structure of the ground state is studied by considering the probability amplitude of intersite hopping. The results indicate that the ground state of the Mott insulator is characterized by a local antiferromagnetic order; the electrons keep some mobility, but this mobility must be compatible with the local ordering. The vanishing of some intersite probability amplitudes at U=Uc puts a constrain on the electron mobility. It is suggested that such quantities might be taken as the quantities which control the order in the insulating phase.
We investigate the phase diagram of the square lattice bilayer Hubbard model at half-filling with the variational Monte Carlo method for both the magnetic and the paramagnetic case as a function of the interlayer hopping and on-site Coulomb repulsion U . With this study we resolve some discrepancies in previous calculations based on the dynamical mean-field theory, and we are able to determine the nature of the phase transitions between metal, Mott insulator and band insulator. In the magnetic case we find only two phases: an antiferromagnetic Mott insulator at small for any value of U and a band insulator at large . At large U values we approach the Heisenberg limit. The paramagnetic phase diagram shows at small a metal to Mott insulator transition at moderate U values and a Mott to band insulator transition at larger U values. We also observe a re-entrant Mott insulator to metal transition and metal to band insulator transition for increasing in the range of . Finally, we discuss the phase diagrams obtained in relation to findings from previous studies based on different many-body approaches.