Ferromagnetic domains in the large-$U$ Hubbard model with a few holes: an FCIQMC study

Abstract

Two-dimensional Hubbard lattices with two or three holes are investigated as a function of $U$ in the large-$U$ limit. In the so-called Nagaoka limit (one-hole system at infinite $U$), it is known that the Hubbard model exhibits a ferromagnetic ground-state. Here, by means of exact FCIQMC simulations applied to periodic lattices up to 24 sites, we compute spin-spin correlation functions as a function of increasing $U$. The correlation functions clearly demonstrate the onset of ferromagnetic domains, centred on individual holes. The overall total spin of the wavefunctions remain the lowest possible (0, or $\frac{1}{2}$, depending on the number of holes). The ferromagnetic domains appear at interaction strengths comparable to the critical interaction strengths of the Nagaoka transition in finite systems with strictly one hole. The existence of such ferromagnetic domains is the signature of Nagaoka physics in Hubbard systems with a small (but greater than one) number of holes.