Shi-jie XIONG, W.Y. LIANG
理论物理通讯. 1990, 13(1): 1-10.
A Monte Carlo simulation has been carried out on the carrier distribution in the Ba-O plane of Yba2Cu3O7, where the O-2pz orbitals perpendicular to the plane are strongly hybridized with 3dz2 orbitals in adjacent Cu planes, while the in-plane O-2pz and O-2py orbitals, which are nonbonding with respect to the Cu-3d orbitals, form two nearly degenerate subbands. The degeneracy is removed by the distortion of the lattice. A tight-binding Hamiltonian is constructed for such a coupled electronlattice system and the Monte Carlo simulation is made for a sample containing 35×35 unit cells with periodic boundary condition at various temperatures. Although the total number of carriers is fixed, the results show approximately a linear temperature dependence of in-plane hole density, and this is in good agreement with the Hall effect measurements. The distortion of the lattice is found to exhibit random character with some short range order. The relations to the other transport properties and to other superconducting oxides, especially the Nd-Ce-Cu-O systems, are also discussed.