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Australian Journal of Physics

High-temperature Thermodynamics of the Hubbard Model

J. Oitmaa, JA Henderson

Published Oct 1, 1993• 0 citations
Publisher

Abstract

Recently derived 10th-order high-temperature expansions for the Hubbard model are used to obtain the ferromagnetic susceptibility and specific heat at high temperatures. Numerical results are obtained for the simple cubic and face-centred cubic lattices by using Pade approximants to sum the series. The results are compared with two solvable limiting cases, namely the non-interacting limit U = 0 and the strongly-correlated or atomic limit t = O.

DOI
10.1071/ph930613

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Recently derived 10th-order high-temperature expansions for the Hubbard model are used to obtain the ferromagnetic susceptibility and specific heat at high temperatures. Numerical results are obtained for the simple cubic and face-centred cubic lattices by using Pade approximants to sum the series. The results are compared with two solvable limiting cases, namely the non-interacting limit U = 0 and the strongly-correlated or atomic limit t = O.
High-temperature expansions for the specific heat and susceptibility of the strongly correlated Hubbard model are compared with corresponding quantities for spinless free fermions and free spins. It is found numerically that, when the temperature is high, the ratio of the specific heat of the strongly correlated Hubbard model to that of spinless free fermions approaches a particle-density-dependent constant. For fixed temperature, the susceptibility of the Hubbard model is less (greater) than that of free spins when the particle density is below (above) a certain threshold density of approximately 0.7. The ratio of the susceptibilities for the two systems, however, appears to be finite for any value of the particle density. Given that the free spin system does not have a ferromagnetic state at any finite temperature, it is concluded that the strongly correlated Hubbard model does not have a finite phase transition temperature. This conclusion is consistent with recent high-temperature expansion studies.
For pt. I see abstr. A37614 of 1967. High temperature series expansions for the specific heat of the Ising model of a ferromagnet are given for the face-centred cubic, body-centred cubic, and simple cubic lattices. From a numerical study it is concluded that the critical index ( alpha ) is lattice independent and that in three dimensions alpha approximately=1/8. A numerical representation of the specific heat in the range T C <or=T<or= infinity is given in each case, together with estimates of the critical energy, entropy, and free energy. Asymptotic forms for the specific heat and energy are given.
We employ the numerical linked-cluster expansion to study finite-temperature properties of the uniform cubic lattice Hubbard model in the thermodynamic limit for a wide range of interaction strengths and densities. We carry out the expansion to the 9th order and find that the convergence of the series extends to lower temperatures as the strength of the interaction increases, giving us access to regions of the parameter space that are difficult to reach by most other numerical methods. We study the precise trends in the specific heat, the double occupancy, and magnetic correlations at temperatures as low as 0.2 of the hopping amplitude in the strong-coupling regime. We show that in this regime, accurate estimates for transition temperatures to the N\'eel ordered phase, in agreement with the predicted asymptotic behavior, can be deduced from the low-temperature magnetic structure factor. We also find evidence for possible instability to the magnetically ordered phase away from, but close to, half filling. Our results have important implications for parametrizing fermionic systems in optical lattice experiments and for benchmarking other numerical methods.
A new first-principles method for numerically calculating finite-temperature properties of quantum many-body systems is described. It is used to compute the thermodynamic properties and magnetic correlations of the Hubbard model, with negligible error at temperatures near the bandwidth or above. Results for the half-filled band and a simple cubic or one-dimensional lattice confirm the existence of a high-temperature peak in the specific heat which has been associated with a smooth but rapid change in conductivity. Correlations calculated for the non-half-filled band simple cubic Hubbard model suggest condensation, an entirely unexpected phenomenon whose existence is shown (by unrelated methods) in Paper II.
For pt. I see ibid., vol. 5, no. 5, 624. Extended series expansions for the high temperature zero-field susceptibility of the Ising model are given in powers of the usual high temperature counting variable v=tanh K for the simple cubic lattice to v 17 , the body-centred cubic lattice to v 15 , and the face-centred cubic lattice to v 12 , inclusive. The coefficients are analysed by the ratio method and it is estimated that, subject to the implicit assumptions thereof, the critical temperatures correspond to v f =0.21813+or-0.00001 (SC), v f =0.15612+or-0.00003 (BCC) and v f =0.10174+or-0.00001 (FCC). The symptotic behaviour of the coefficients is studied in detail; for the loose-packed lattices the decay of the even-odd oscillation in the ratios is found to be consistent with the assumption that the critical index of the high temperature specific heat is very close to 1/8.