【摘要】 本文用第一性原理解 Schr（?）dinger 方程的 recursion 方法在紧束缚近似下计算了YBa₂Cu₃O₇和 Y_0.5Sc_0.5Ba₂Cu₃O₇晶体的局域电子态密度.考虑到 Cu 晶位的晶场分裂和采用了修正过的参量后,YBa₂Cu₃O₇的计算结果比原来有改进.Sc 散代 Y 晶位对电子结构的影响不大.如果不考虑 Sc 替代时对氧缺位的影响,Sc 替代本身并不直接导致 Cu 的价数的明显变化.更多还原

【Abstract】 The electronic densities of states in YBa2Cu3O7 and Y0.5Sc0.5 Ba2Cu3O7 crystals are calculated in a tight binding approximation by the recursion method for solving Schrodinger Equation.Taking into account of the crystal field splitting in Cu sites and using corrected hopping integral parameters,we have achieved better calculative results of YBa2Cu3O7 crystals.The substitution of Y sites by Sc does not have much effect on the electronic structure.If the possible effect on oxygen deficiency concentration is neglected,Sc substitution itself does not obviously result in the change of Cu atomic valences.更多还原