System-parameter dependence of the metallic phase of the non-doped 2D Hubbard model

Naito et al. reported that some non-doped T′-214-type compounds drive high-Tc superconductivity. The compounds are considered to be metallic since on-site Coulomb energy U is moderate and the Fermi surface is much deformed in these compounds. In order to confirm this picture and extract electronic structure information, we have examined the phase diagram of the metallic state of the 2D Hubbard model as a function of U and t′ (with t″ we fixed at − t′/2 here; t′ and t″ are the second- and third-neighbor transfer energies, respectively) by means of the variational Monte–Carlo method. We employed a Jastrow-type Gutzwiller trial wave function. In the studied range of U = 2–12, the boundary value for |t′| at which SDW disappears increases almost linearly with U. Jump-wise transition to the Mott insulator state was not observed. Using the boundary curve and experimental band parameter values, we estimate U ∼ 5 for T′-214 compounds. Preceding works are discussed in the last part.