Calculation of Zn-doped y ceramics by the electron-correlated embedded-cluster method

摘要

An approach, where the embedded-cluster method (ECM) is applied in the frame of the Gaussian program to calculate the local electronic structure of crystals at the electron correlation level is presented. This approach is applied to a ground-state electronic structure calculation of the pure and Zn-doped Y123 ceramics at the second-order Moller-Plesset (MP2) correlation level (the ECM-MP2 approach). This allows to study the influence of the Zn doping on the charge distribution and the hole symmetry on the Cu and O ions obtained in the natural bond orbital (NBO) population analysis at the MP2 level. The possible mechanisms of the degradation of superconductivity in the Zn-doped Y ceramics are discussed. (C) 2000 John Wiley & Sons, Inc. [References: 31]