Phase diagram of the three-band d-p model based on the optimization variational Monte Carlo method

Abstract

The phase diagram of cuprate high-temperature superconductors is investigated on the basis of the three-band d-p model. We use the optimization variational Monte Carlo method, where improved many-body wave functions have been proposed to make the ground-state wave function more precise. We investigate the stability of antiferromagnetic state by changing the band parameters such as the hole number, level difference $\Delta_{dp}$ between $d$ and $p$ electrons and transfer integrals. We show that the antiferromagnetic correlation weakens when $\Delta_{dp}$ decreases and the pure $d$-wave superconducting phase may exist in this region. We present phase diagrams including antiferromagnetic and superconducting regions by varying the band parameters. The phase diagram obtained by changing the doping rate $x$ contains antiferromagnetic, superconducting and also phase-separated phases. We propose that high-temperature superconductivity will occur near the antiferromagnetic boundary in the space of band parameters.