Extended Metal-Insulator Crossover with Strong Antiferromagnetic Spin Correlation in Half-Filled 3D Hubbard Model

Abstract

The Hubbard model at temperatures above the Néel transition, despite being a paramagnet, can exhibit rich physics due to the interplay of Fermi surface, on-site interaction $U$ and thermal fluctuations. Nevertheless, the understanding of the crossover physics remains only at a qualitative level, because of the intrinsically smooth behavior. Employing an improved variant of the {\it numerically exact} auxiliary-field quantum Monte Carlo algorithm equipped with numerical analytic continuation, we obtain a broad variety of thermodynamic and dynamical properties of the three-dimensional Hubbard model at half filling, quantitatively determine the crossover boundaries, and observe that the metal-insulator crossover regime, in which antiferromagnetic spin correlations appear strongest, exists over an extended regime in between the Fermi liquid for small $U$ and the Mott insulator for large $U$. In particular, the location of the most rapid suppression of double occupancy as $U$ increases, is found to fully reside in the metallic Fermi liquid regime, in contrast to the conventional intuition that it is a representative feature for entering the Mott insulator. Beside providing a reliable methodology for numerical study of crossover physics, our work can also serve as a timely and important guideline for the most recent optical lattice experiments.