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arXiv:cond-mat/0206037 · Physical review. B, Condensed matter

Thermodynamics of the planar Hubbard model

J. Bonča, Peter Prelovšek

Published Feb 7, 2003• 57 citations
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Abstract

The thermodynamic properties of specific heat, entropy, chemical potential, spin susceptibility ${\ensuremath{\chi}}_{s},$ and charge susceptibility ${\ensuremath{\chi}}_{c}$ are studied as functions of temperature and doping within the two-dimensional Hubbard model with various $U/t=4--12.$ Quantities are calculated using the finite-temperature Lanczos method with additional phase averaging for a system of $4\ifmmode\times\else\texttimes\fi{}4$ sites. Results show that the entropy at low T reaches a maximum near half-filling at the electron density $n\ensuremath{\sim}1\ifmmode\pm\else\textpm\fi{}0.15$ in the whole regime of studied $U/t.$ The pseudogap in ${\ensuremath{\chi}}_{s}(T)$ becomes clearly pronounced for $U/t>~8$ while ${\ensuremath{\chi}}_{c}$ shows a maximum close to half-filling. The relation of results to those within the $t\ensuremath{-}J$ model and to experiments is discussed.

DOI
10.1103/physrevb.67.085103

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The thermodynamic properties of specific heat, entropy, chemical potential, spin susceptibility \ensuremathχs,{\ensuremath{\chi}}_{s},\ensuremathχs​, and charge susceptibility \ensuremathχc{\ensuremath{\chi}}_{c}\ensuremathχc​ are studied as functions of temperature and doping within the two-dimensional Hubbard model with various U/t=4−−12.U/t=4--12.U/t=4−−12. Quantities are calculated using the finite-temperature Lanczos method with additional phase averaging for a system of 4\ifmmode×\else\texttimes\fi44\ifmmode\times\else\texttimes\fi{}44\ifmmode×\else\texttimes\fi4 sites. Results show that the entropy at low T reaches a maximum near half-filling at the electron density n\ensuremath∼1\ifmmode±\else\textpm\fi0.15n\ensuremath{\sim}1\ifmmode\pm\else\textpm\fi{}0.15n\ensuremath∼1\ifmmode±\else\textpm\fi0.15 in the whole regime of studied U/t.U/t.U/t. The pseudogap in \ensuremathχs(T){\ensuremath{\chi}}_{s}(T)\ensuremathχs​(T) becomes clearly pronounced for U/t> 8U/t>~8U/t> 8 while \ensuremathχc{\ensuremath{\chi}}_{c}\ensuremathχc​ shows a maximum close to half-filling. The relation of results to those within the t\ensuremath−Jt\ensuremath{-}Jt\ensuremath−J model and to experiments is discussed.
Several thermodynamic quantities within the planar $t\ensuremath{-}J$ model are calculated using the T>0T>0T>0 Lanczos method on clusters of up to 26 sites. The hole density ${c}_{h}(\ensuremath{\mu},T)$ shows a non-Fermi-liquid behavior as a function of TTT and suggests a transition from small to large Fermi surfaces at ${c}_{h}\ensuremath{\sim}0.15$. The specific heat reveals a maximum at the exchange energy scale up to ch=0.2{c}_{h}\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}0.2ch​=0.2, where it becomes almost TTT independent for $T\ensuremath{\gtrsim}0.15t$. At constant TTT the entropy has maximum for ${c}_{h}\ensuremath{\sim}0.15$ with large values at low TTT, consistent with experiments on cuprates. In the underdoped regime the spin susceptibility ${\ensuremath{\chi}}_{0}(T)$ exhibits a maximum at finite T=T∗{T\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}T}^{*}T=T∗, with T∗{T}^{*}T∗ decreasing with doping and disappearing for ch>0.15{c}_{h}>0.15ch​>0.15.
Recent experiments on cuprates show that as a function of doping, the normal-state specific heat sharply peaks at the doping ${\ensuremath{\delta}}^{*}$, where the pseudogap ends at low temperature. This finding is taken as the thermodynamic signature of a quantum critical point, whose nature has not yet been identified. Here we present calculations for the two-dimensional Hubbard model in the doped Mott insulator regime, which indicate that the specific heat anomaly can arise from the finite-temperature critical end point of a first-order transition between a pseudogap phase with dominant singlet correlations and a metal. As a function of doping at the temperature of the end point, the specific heat diverges. Upon increasing temperature, the peak becomes broader. The diverging correlation length is associated with uniform density fluctuations. No broken symmetries are needed. These anomalies also occur at half-filling as a function of interaction strength, and are relevant for organic superconductors and ultracold atoms.
We present the exact solution of the one-dimensional extended Hubbard model in the atomic limit within the Green's function and equations of motion formalism. We provide a comprehensive and systematic analysis of the model by considering all the relevant response and correlation functions as well as thermodynamic quantities in the whole parameters space. At zero temperature we identify four phases in the plane (U,n) ( U is the on-site potential and n is the filling) and relative phase transitions as well as different types of charge ordering. These features are endorsed by investigating at T=0 the chemical potential and pertinent local correlators, the particle and double occupancy correlation functions, the entropy, and by studying the behavior in the limit T-->0 of the charge and spin susceptibilities. A detailed study of the thermodynamic quantities is also presented at finite temperature. This study evidences that a finite-range order persists for a wide range of the temperature, as shown by the behavior of the correlation functions and by the two-peak structure exhibited by the charge susceptibility and by the entropy. Moreover, the equations of motion formalism, together with the use of composite operators, allows us to exactly determine the set of elementary excitations. As a result, the density of states can be determined and a detailed analysis of the specific heat allows for identifying the excitations and for ascribing its two-peak structure to a redistribution of the charge density.
The thermodynamic quantities of the 1D Hubbard model are investigated exactly by means of the Bethe Ansatz solution at finite temperatures. For an arbitrary electron concentration, the magnetic susceptibility, the charge susceptibility and the specific heat are calculated numerically as a function of temperature. On the basis of the obtained results, the characteristic behavior, which appears in the charge excitation near half-filling, is discussed, and is understood to be closely related to the gap formation of the Mott-type insulator.
We present results for the equation of state of the two-dimensional Hubbard model on an isotropic square lattice as obtained from a controlled and numerically exact large-cluster dynamical mean field simulation. Our results are obtained for large but finite systems and are extrapolated to infinite system size using a known finite-size scaling relation, and are supplemented by reliable error bars accounting for all sources of errors. We establish the importance of examining the decay of spatial spin correlations to determine whether a sufficiently large cluster has been used and with this in mind we present the energy, entropy, double occupancy, and nearest-neighbor spin correlations extrapolated to the thermodynamic limit. We discuss the implications of these calculations on pseudogap physics of the 2D Hubbard model away from half filling, where we find a strong behavioral shift in energy below a temperature T∗{T}^{*}T∗ which becomes more pronounced for larger clusters. Finally, we provide reference calculations and tables for the equation of state for values of doping away from half filling which are of interest to cold-atom experiments.