Electronic and Magnetic Properties of CuO2 Plane

T. C. Leung；B. N. Harmon；A. J. Fedro；Yu Zhou；S. K. Sinha

Chinese Journal of Physics

30卷5期（1992 / 10 / 01）

723 - 735

英文

A mean field calculation of the two dimensioinal three band Hubbard models based on a Mori-projection operator formalism, which is called the projection operator mean field (POMF) approximation, is presented. The results are compared with those of the Quantum Monte Carlo (QMC) simulations. We find that the POMF results agree very well with those of the QMC. Then we use the parameters determined by the constrained density functional method to study the CuO2 plane by POMF. We find an antiferromagnetic insulating ground state with band gap and magnetic moment given by 1.97 eV and 0.65 μB, and a satellite peak around 13 eV below Fermi level. All these results agree with experiment. The effect of doping on the solutions is discussed.