Extended Falicov-Kimball model: Hartree-Fock vs DMFT approach

TL;DR

This paper compares the Hartree-Fock approach and dynamical mean field theory in analyzing the extended Falicov-Kimball model, revealing that HFA captures many features of DMFT but has limitations in describing certain phase transitions.

Contribution

It demonstrates that the Hartree-Fock approach provides a qualitatively correct description of the ground state and some phase transitions of the extended Falicov-Kimball model, aligning with DMFT results.

Findings

HFA is equivalent to DMFT for ground state properties.

HFA captures the discontinuous transition at U=2V for small temperatures.

HFA fails to describe the change of transition order at large V.

Abstract

In this work, we study the extended Falicov-Kimball model at half-filling within the Hartree-Fock approach (HFA) (for various crystal lattices) and compare the results obtained with the rigorous ones derived within the dynamical mean field theory (DMFT). The model describes a system, where electrons with spin-$\downarrow$ are itinerant (with hopping amplitude $t$), whereas those with spin-$\uparrow$ are localized. The particles interact via on-site $U$ and intersite $V$ density-density Coulomb interactions. We show that the HFA description of the ground state properties of the model is equivalent to the exact DMFT solution and provides a qualitatively correct picture also for a range of small temperatures. It does capture the discontinuous transition between ordered phases at $U=2V$ for small temperatures as well as correct features of the continuous order-disorder transition. However, the HFA predicts that the discontinuous boundary ends at the isolated-critical point (of the liquid-gas type) and it does not merge with the continuous boundary. This approach cannot also describe properly a change of order of the continuous transition for large $V$ as well as various metal-insulator transitions found within the DMFT.