Mott transition in cuprate high-temperature superconductors (1408.0617v1)

Abstract: In this study, we investigate the metal-insulator transition of charge transfer type in high-temperature cuprates. We first show that we must introduce a new band parameter in the three-band d-p model to reproduce the Fermi surface of high temperature cuprates such as BSCCO, YBCO and Hg1201. We present a new wave function of a Mott insulator based on the improved Gutzwiller function, and show that there is a transition from a metal to a charge-transfer insulator for such parameters by using the variational Monte Carlo method. This transition occurs when the level difference $\Delta_{dp}\equiv \epsilon_p-\epsilon_d$ between d and p orbitals reaches a critical value $(\Delta_{dp})c$. The energy gain $\Delta E$, measured from the limit of large $\Delta{dp}$, is proportional to $1/\Delta_{dp}$ for $\Delta_{dp}>(\Delta_{dp})c$: $\Delta E\propto -t{dp}^2/\Delta_{dp}$. We obtain $(\Delta_{dp})c\simeq 2t{dp}$ using the realistic band parameters.