YBa_2Cu_3O_6和YBa_2Cu_3O_7晶体中原子的局域团簇结构研究  

Atomic Local Cluster Structure Study of YBa_2Cu_3O_6 and YBa_2Cu_3O_7

作　　者：肖小红[1] 李世春[1] 

机构地区：[1]中国石油大学(华东)机电工程学院,青岛266580

出　　处：《材料导报（纳米与新材料专辑）》2015年第2期142-147,共6页

基　　金：国家自然科学基金(50371059);中国石油大学(华东)研究生创新工程项目(YCX2014052)

摘　　要：根据原子环境计算(AEC)方法计算了YBa2Cu3O7和YBa2Cu3O6晶体中各原子的局域团簇结构,并结合点群和空间群理论对比分析了YBa2Cu3O7和YBa2Cu3O6中各原子局域团簇结构的对称性及其对超导电性的影响。结果表明,YBa2Cu3O7-x晶体中x值的变化直接影响到CuO1-x面上Cu原子局域团簇结构的对称性,进而影响到BaO面、CuO2面的对称性。YBa2Cu3O7晶体中各原子局域团簇结构的对称破缺是其产生超导电性的原因。同时,根据Cu原子局域团簇结构计算得到YBa2Cu3O7中Cu的原子价与2.2+相近,符合产生高Tc超导的有利条件。The atomic local cluster structures of YBa2 Cu3O7 and YBa2 Cu3 06 were calculated by the Atomic Environment Calculation （AEC） method, then the syrmraetry of the local cluster structures and the influence of that on superconductivity were conmparatively analysized combined with the point group and space group theory. The results showed that the changes ofx in YBa2 Cu3 O7-x directly affect the symmetry of the local cluster structure f Cu in the CuO1-x layer, which further affect the symmetry of the BaO and the CuO2 cluster structures. The symmetric broken of these atomic local cluster structures in YBa2Cu3O7 is the causes of superconductivity. Moreover, the atomic valences of Cu in Yga2 Cu3 07 were calculated based on the local cluster structures, the results were similar to 2.2＋, which matched the superconducting conditions of high temperature superconductor.

关 键 词：局域团簇结构 原子环境 计算高温超导体 晶体分解 

分 类 号：O641.1[理学—物理化学]