【摘要】 本文利用EHT（Extended Huckel Method）紧束缚能带计算方法,计算了Tl₂Ba₂CaCu₂O₈在晶体中三种不同氧缺位条件下的电子能带,讨论了晶体中不同氧缺位对该超导体的能带结构,体系总能量,总态密度和Cu—O面上Cu和O的电荷分布的影响,指出这三种氧缺位结构都有可能存在于该超导体中,并且对超导电性的贡献是相同的。更多还原

【Abstract】 The band structures on the three different types of oxygen defect in the Tl2Ba2CaCu2O8 superconductor have been calculated by using the EHT tight-binding energy band calculation method. The influences of the three types of oxygen defect on the band structures, the average energy of the crystal, the total density of states and the charge distribution of the Cu and O in Cu-O plane are discussed. The calculation results show that the three types of oxygen defect may exist in this material. The contributions for the superconductivity of these different types of oxygen defect are the same in Tl2Ba2CaCu2O8superconductor.更多还原