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Journal of theoretical and applied physics

Grand canonical ensemble of the extended two-site Hubbard model via a nonextensive distribution

F. A. R. Navarro, E. Torres Tapia, Pedro Pacheco Peña

Published May 8, 2013• 0 citations
Publisher

Abstract

Abstract We hereby introduce a research about a grand canonical ensemble for the extended two-site Hubbard model, that is, we consider the intersite interaction term in addition to those of the simple Hubbard model. To calculate the thermodynamical parameters, we utilize the nonextensive statistical mechanics; specifically, we perform the simulations of magnetic internal energy, specific heat, susceptibility, and thermal mean value of the particle number operator. We found out that the addition of the intersite interaction term provokes a shifting in all the simulated curves. Furthermore, for some values of the on-site Coulombian potential, we realize that, near absolute zero, the consideration of a chemical potential varying with temperature causes a nonzero entropy. PACS 75.10.Jm, 05.30.-d, 65.80.+n

DOI
10.1186/2251-7235-7-20

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Abstract We hereby introduce a research about a grand canonical ensemble for the extended two-site Hubbard model, that is, we consider the intersite interaction term in addition to those of the simple Hubbard model. To calculate the thermodynamical parameters, we utilize the nonextensive statistical mechanics; specifically, we perform the simulations of magnetic internal energy, specific heat, susceptibility, and thermal mean value of the particle number operator. We found out that the addition of the intersite interaction term provokes a shifting in all the simulated curves. Furthermore, for some values of the on-site Coulombian potential, we realize that, near absolute zero, the consideration of a chemical potential varying with temperature causes a nonzero entropy. PACS 75.10.Jm, 05.30.-d, 65.80.+n
We study a system formed by M dimers through half-filled two-site Hubbard model, with two electrons. Our approach use the third version of Nonextensive Statistical Mechanics as tool for calculating thermodynamic and magnetic parameters such as entropy, internal energy, magnetization and specific heat. In the computer simulations, we vary the q entropic index values between 1 and 2, such that, q = 1.0, 1.4, 1.7 and 2.0. These values are interesting to study small magnetic systems. We find the critical temperature regions in simulations with the simple Hubbard model, i.e. without the intersite interaction. For other side, adding this additional term, we notice an enlargement and shifting of the thermodynamic parameters comparing with the obtained from simple Hubbard model; even more, we found in some cases the absence of the critical temperature regions.
In this paper the two-dimensional extended Hubbard model with intersite magnetic Ising-like interaction in the atomic limit is analyzed by means of the classical Monte Carlo method in the grand canonical ensemble.Such an eective simple model could describe behavior of insulating (anti)ferromagnets.In the model considered the Coulomb interaction (U ) is on-site and the magnetic interactions in z-direction (J > 0, antiferromagnetic) are restricted to nearest-neighbors.Simulations of the model have been performed on a square lattice consisting of N = L × L = 400 sites (L = 20) in order to obtain the full phase diagram for U/(4J) = 1.Results obtained for on-site repulsion (U > 0) show that, apart from homogeneous non-ordered (NO) and ordered magnetic (antiferromagnetic, AF) phases, there is also a region of phase separation (PS: AF/NO) occurrence.We present a phase diagram as well as some thermodynamic properties of the model for the case of U/(4J) = 1 (and arbitrary chemical potential and arbitrary electron concentration).The AFNO transition can be second-order as well as rst-order and the tricritical point occurs on the diagram.
By use of the conservation laws a four-site Hubbard model coupled to a particle bath within an external magnetic field in z-direction was diagonalized. The analytical dependence of both the eigenvalues and the eigenstates on the interaction strength, the chemical potential and magnetic field was calculated. It is demonstrated that the low temperature behaviour is determined by a delicate interplay between many-particle states differing in electron number and spin if the electron density is away from half-filling. The grand partition sum is calculated and the specific heat, the susceptibility as well as various correlation functions and spectral functions are given in dependence of the interaction strength, the electron occupation and the applied magnetic field. For both the grand canonical and the canonical ensemble the high-temperature crossing points of the specific heat are calculated. Whereas in the weak correlation regime the universal value calculated by second order perturbation theory for several Hubbard systems being in the thermodynamic limit is confirmed, these crossing points vanish for intermediate to strong correlation.
In order to contribute to understand well the thermodynamic properties of strongly correlated electron systems, we study numerically, in the grand canonical ensemble, the temperature dependence of the internal energy, specific heat, entropy, magnetization, and magnetic susceptibility of the one-dimensional Hubbard model without transference of moment in the interactions. The results have been obtained for a wide range of values of the on-site Coulombian repulsion U and of the external magnetic field h. Differences between this model and the original Hubbard model have been observed in relation to the number of peaks of the specific heat and to the behavior of the susceptibility in temperatures tending to zero. These differences evidence that the two models possess different magnetic structures of correlation.
With the aim of contributing to a better understanding of the finite-temperature properties of low-dimensional strongly correlated systems we study a one-dimensional half-filled-band extended Hubbard model with a term of exchange interaction between neighboring sites. We analyze the temperature dependence of the specific heat, internal energy, entropy, number of doubly occupied sites, magnetic susceptibility, spin-spin correlation functions, and also investigate a detailed diagram of magnetic correlations. We use the method of small-cluster exact diagonalization calculations with the application of the grand canonical ensemble and of extrapolation techniques to the infinite chain. Our results show that the examined model exhibits a rich structure of magnetic properties due to the competition between the onsite Coulombian repulsion and the exchange interaction.
The extended Hubbard model in the zero-bandwidth limit is studied.The eective Hamiltonian consists of (i) on-site U interaction, (ii) intersite densitydensity interaction W , and (iii) Ising-like magnetic exchange interaction J between the nearest-neighbors.We present rigorous (and analytical) results obtained within the transfer-matrix method for 1D chain in two particular cases: (a) W = 0 and n = 1; (b) U → +∞ and n = 1/2 (W = 0, J = 0).We obtain the exact formulae for the partition functions which enables to calculate thermodynamic properties such as entropy, specic heat (c), and double occupancy per site.In both cases the system exhibits an interesting temperature dependence of c involving a characteristic two-peak structure.There are no phase transitions at nite temperatures and the only transitions occur in the ground state.