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arXiv:1012.1191

The basic characters of the electronic correlation effect from weak to strong in the three dimensional electron gas

Yu Zhi-Ming, Qing-Wei Wang, Yu-Liang Liu

Published Dec 6, 2010• 0 citations
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Abstract

In this paper, we present the rigorous expression of the ground state energy and study the phase transition of the three-dimensional homogeneous electron gas by the eigenfunctional theory. The ground state energy is decided completely by the pair distribution function $ g(r)$, which is, by definition, strictly a positive function. But when the density decreases, the electronic correction effect becomes strong from weak, the previous theories basing on one-particle approximation, such as: RPA, Hubbard and STLS ,\cite{4,9} can't insure $g(r)$ positive always, which implies that they are becoming invalid and overestimate the ground state energy. The eigenfunctional theory has a significant improvement over them, under the linear approximation in solving the equation of the phase field, the $g(r)$ obtained by the eigenfunctional theory is always positive and can well satisfy the normalization integral ($n_{0}\int d^3r[g(r)-1]=-1$) which is one of the important features of $g(r)$. After obtaining $g(r)$ and calculating the ground state energy of the electron gas both in paramagnetic and ferromagnetic by $g(r)$, we observe a continuous phase transition from paramagnetic to the ferromagnetic occurring at $r_s=19.9\pm0.8$. This can be indirectly supported by the observation of a ferromagnetic state in doped hexaboride $(Ca_{1-x}La_xB_b)$,\cite{42} and is close to the result of G.Ortiz et.al ($r_s=20\pm5$).\cite{12}

DOI
10.48550/arxiv.1012.1191

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In this paper, we present the rigorous expression of the ground state energy and study the phase transition of the three-dimensional homogeneous electron gas by the eigenfunctional theory. The ground state energy is decided completely by the pair distribution function g(r) g(r)g(r), which is, by definition, strictly a positive function. But when the density decreases, the electronic correction effect becomes strong from weak, the previous theories basing on one-particle approximation, such as: RPA, Hubbard and STLS ,\cite{4,9} can't insure g(r)g(r)g(r) positive always, which implies that they are becoming invalid and overestimate the ground state energy. The eigenfunctional theory has a significant improvement over them, under the linear approximation in solving the equation of the phase field, the g(r)g(r)g(r) obtained by the eigenfunctional theory is always positive and can well satisfy the normalization integral (n0∫d3r[g(r)−1]=−1n_{0}\int d^3r[g(r)-1]=-1n0​∫d3r[g(r)−1]=−1) which is one of the important features of g(r)g(r)g(r). After obtaining g(r)g(r)g(r) and calculating the ground state energy of the electron gas both in paramagnetic and ferromagnetic by g(r)g(r)g(r), we observe a continuous phase transition from paramagnetic to the ferromagnetic occurring at rs=19.9±0.8r_s=19.9\pm0.8rs​=19.9±0.8. This can be indirectly supported by the observation of a ferromagnetic state in doped hexaboride (Ca1−xLaxBb)(Ca_{1-x}La_xB_b)(Ca1−x​Lax​Bb​),\cite{42} and is close to the result of G.Ortiz et.al (rs=20±5r_s=20\pm5rs​=20±5).\cite{12}
With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy, which is composed of two parts: one part is contributed by the non-interacting electrons, and the other one is represented by the correlation functions that are controlled by the electron correlation. Moreover, according to the rigorous expression of the ground state energy, an effective scheme beyond the local density approximation of the density functional theory is proposed. As a simple example for a spin-1/2 XXZ chain, under the linear approximation in solving the equation of the phase field, the ground state energy obtained by the present scheme is quite close to that of the Bethe ansatz.
The phase field, which originates from the electronic interaction, plays an important role in describing a strongly correlated system in one dimension. However, in higher dimensions the effect of phase field cannot be obviously understood. With the eigenfunctional theory, we calculate the pair distribution function of the three-dimensional electron gas to study the relationship between the phase field and the electronic correlation effect and show that at zero temperature the correlation effect of the electrons is mainly dominated by the phase fluctuation, which is produced by the electronic interaction. We also discuss the failure of random phase approximation in studying the correlation function when the correlation effect is strong in the view of the phase field.
We discuss interaction effects for the one-dimensional electron gas with a repulsive \ensuremath{\delta}-function interaction potential by using the random-phase approximation and a local-field correction. Analytical results for the local-field correction of charge-density fluctuations and spin-density fluctuations are obtained. The ground-state energy is found to be in better agreement with the exact result than the ground-state energy calculated within the random-phase approximation. We calculate the pair-correlation functions for electrons with parallel and antiparallel spins and the paramagnetic susceptibility. The energies of the collective density modes ${\mathrm{\ensuremath{\omega}}}_{\mathrm{d}}$ (q) and the collective spin modes ${\mathrm{\ensuremath{\omega}}}_{\mathrm{s}}$ (q) are calculated and compared with the energy of the electron-hole excitations ${\mathrm{\ensuremath{\omega}}}_{\mathrm{eh}\ifmmode\pm\else\textpm\fi{}}$ (q): ${\mathrm{\ensuremath{\omega}}}_{\mathrm{d}}$ (q\ensuremath{\rightarrow}0)>${\mathrm{\ensuremath{\omega}}}_{\mathrm{eh}\ifmmode\pm\else\textpm\fi{}}$ (q\ensuremath{\rightarrow}0)>${\mathrm{\ensuremath{\omega}}}_{\mathrm{s}}$ (q\ensuremath{\rightarrow}0). The critical exponents for the long-distance behavior of correlation functions are found to be described by local-field corrections. We compare our results for the critical exponents with recent results obtained by bosonization techniques and the conformal field theory.
With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy which is composed of two parts, one part is contributed by the non-interacting electrons, and another one is represented by the correlation functions that are controlled by the electron correlation. Moreover, according to the rigorous expression of the ground state energy, an effective method beyond the local density approximation of the density functional theory is proposed.
The problem of the ground state of the electronic system in the Hubbard model for U=∞ is discussed. The author investigates the normal (singlet or nonmagnetic) N state of the electronic system over the entire range of electron densities n⩽1. It is shown that the energy of the N state ɛ 0 (1) (n) in a one-particle approximation, such as (e.g.) the extended Hartree-Fock approximation, is lower than the energy of the saturated ferromagnetic FM state ɛ FM(n) for all n. The dynamic magnetic susceptibility is calculated in the random phase approximation, and it is shown that the N state is stable over the entire range of electron densities: The static susceptibility (ω=0) does not have a band singularity in the zero-wave vector limit q→0. A formally exact representation is obtained for the mass operator of the one-particle Green’s function, and an approximation of this operator is proposed: M k(E)⋍λF(E), where λ=n(1−n)/(1−n/2)z is the kinematic interaction parameter, z is the number of nearest neighbors, and F(E) is the total single-site Green’s function. For an elliptical density of states the integral equation for F(E) is solved exactly, ad it is shown that the spectral intensity rigorously satisfies the sum rule. The calculated energy of the strongly correlated N state ɛ 0(n)<ɛ FM(n) for all n, and in light of this relationship the author discusses the hypothesis that the ground state of the system is the normal (singlet) state in the thermodynamic limit. The electron distribution function at T=0 differs significantly from the Fermi step; it is “smeared” along the entire energy spectrum, and discontinuities do not occur in the region of the chemical potential m.
Variational and fixed-node Green's-function Monte Carlo calculations have been performed to find the ground-state properties of the two-dimensional electron gas in the density range 1\ensuremath{\le}rs{r}_{s}rs​\ensuremath{\le}100. Our calculations predict a Wigner crystallization at the density rs{r}_{s}rs​\ensuremath{\simeq}37\ifmmode\pm\else\textpm\fi{}5. The electron system is found to be in the normal- (paramagnetic) fluid state below the transition density, but the fully polarized state is very close in energy. We have tabulated the values of pair distribution function g(r), the static structure factor S(k), and the momentum distribution n(k) at several densities of interest both in the normal and the polarized phases. An estimate of the spin susceptibility \ensuremath{\chi} is also given.