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Journal of the Physical Society of Japan

The Spin Density Wave Hartree-Fock State in almost Half-Filled Hubbard Systems with Infinite Repulsion

Katsufumi Hashimoto

Published Jan 15, 1985• 6 citations
Publisher

Abstract

It is shown that a spin density wave (SDW) Hartree-Fock (HF) state corresponds to the low-spin ground state in almost half-filled Hubbard systems with infinite repulsion. The SDW HF state has a long range ferromagnetic spin ordering. This suggests that the low-spin ground state does not indicate absence of ferromagnetism.
DOI
10.1143/jpsj.54.33

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The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and quantified as a function of electron doping, h. In the solution of the self-consistent UHF equations, multiple initial configurations and simulated annealing are used to facilitate convergence to the global minimum. New approaches are employed to minimize finite-size effects in order to reach the thermodynamic limit. At low to moderate interacting strengths and low doping, the UHF ground state is a linear spin-density wave (l-SDW), with antiferromagnetic order and a modulating wave. The wavelength of the modulating wave is 2/h. Corresponding charge order exists but is substantially weaker than the spin order, hence holes are mobile. As the interaction is increased, the l-SDW states evolve into several different phases, with the holes eventually becoming localized. A simple pairing model is presented with analytic calculations for low interaction strength and small doping, to help understand the numerical results and provide a physical picture for the properties of the SDW ground state. By comparison with recent many-body calculations, it is shown that, for intermediate interactions, the UHF solution provides a good description of the magnetic correlations in the true ground state of the Hubbard model.
The Hartree-Fock ground state phase diagram of the one-dimensional Hubbard model is calculated, constrained to uniform phases, which have no charge density modulation. The allowed solutions are saturated ferromagnetism (FM), a spiral spin density wave (SSDW) and a double spin density wave} (DSDW). The DSDW phase comprises two canted interpenetrating antiferromagnetic sublattices. FM occurs for small filling, SSDW in most of the remainder of the phase diagram, and DSDW in a narrow tongue near quarter (and three-quarter) filling. Itinerant electrons lift the degeneracy with respect to canting angle in the DSDW. The Hartree-Fock states are metallic except at multiples of a quarter filling. Near half filling the uniform SSDW phase is unstable against phase separation into a half-filled antiferromagnetic phase and a hole-rich SSDW phase. The dependence of the ground state wave number on chemical potential is conjectured to be a staircase. Comparison is made with higher dimensional Hubbard models and the J1−J2J_{1}-J_{2}J1​−J2​ Heisenberg model.
The Hartree - Fock ground-state phase diagram of the one-dimensional Hubbard model is calculated, constrained to uniform phases, which have no charge density modulation. The allowed solutions are saturated ferromagnetism (FM), a spiral spin density wave (SSDW) and a double spin density wave (DSDW). The DSDW phase comprises two canted interpenetrating antiferromagnetic sublattices. FM occurs for small filling, SSDW in most of the remainder of the phase diagram, and DSDW in a narrow tongue near quarter (and three-quarter) filling. Itinerant electrons lift the degeneracy with respect to canting angle in the DSDW. The Hartree - Fock states are metallic except at multiples of a quarter filling. Near half filling the uniform SSDW phase is unstable against phase separation into a half-filled antiferromagnetic phase and a hole-rich SSDW phase. The dependence of the ground-state wave number on chemical potential is conjectured to be a staircase. Comparison is made with higher-dimensional Hubbard models and the Heisenberg model.
A detailed investigation has been made of the application of the Hartree-Fock approximation to the stability and thermodynamic behaviour of spin-density waves in a model with a single electronic energy band and a delta-function-type interaction between electrons. It is shown that for a half-filled band the ground state at zero temperature is always a spin-density wave, provided only that the width of the band is sufficiently small. For other bands the conditions for the relative stability of the spin-density wave, ferromagnetic and paramagnetic states are more complicated, and are studied in detail for a special band form. For a half-filled band the energy per atom and specific heat have been calculated as functions of temperature for the spin-density wave, ferromagnetic and paramagnetic states. The temperature dependence of the amplitude for the spin-density wave and ferromagnetic states, and of the entropy for the spin-density wave and paramagnetic states have also been calculated. The formulation of the problem has been made using a Green function method in order to allow the development in a later paper of a higher-order approximation to the correlation problem.
We calculate the Hartree-Fock energy of a density-wave in a spin polarized two-dimensional electron gas using a short-range repulsive interaction. We find that the stable ground state for a short-range potential is always either the paramagnetic state or the uniform ferromagnetic state. The energy of a density-wave state is, however, reduced by a factor proportional to (1 - zeta^2), where zeta is the polarization of the electron gas. Since this situation occurs in the most unfavorable conditions (short-range repulsive interaction) it is therefore conceivable that by including higher order many-body corrections to the interaction a density-wave ground state is indeed found to be stable.
As a contribution to the study of the Hartree–Fock theory, we prove rigorously that the Hartree–Fock approximation to the ground state of the d-dimensional Hubbard model leads to saturated ferromagnetism when the particle density (more precisely, the chemical potential μ) is small and the coupling constant U is large, but finite. This ferromagnetism contradicts the known fact that there is no magnetization at low density, for any U, and thus shows that HF theory is wrong in this case. As in the usual Hartree–Fock theory, we restrict attention to Slater determinants that are eigenvectors of the z-component of the total spin, 𝕊z = ∑x nx,↑ - nx,↓, and we find that the choice 2𝕊z = N = particle number gives the lowest energy at fixed 0 < μ < 4d.