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La_2-xSr_xCuO₄和La_2-xNd_xCuO_4+y的键共价性计算

Calculation of bond covalency in La_2-xSr_xCuO₄ and La_2-xNd_x CuO_4+y

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【Author】 WU Zhi jian 1, YANG Ming 1,2 , ZHANG Si yuan 1 (1 Laboratory of Rare Earth Chemistry and Physics,Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022,China; 2 Department of Applied Chemistry, Changchun Institute of Technology, Changchun, 130021,China)

【机构】中国科学院长春应用化学研究所!稀土化学与物理开放实验室；吉林长春； 130022； 130022 长春工程学院应用化学系； 130021；

【摘要】使用复杂晶体化学键理论计算了La2 -x SrxCuO4 和La2 -xNdxCuO4 +y中各键的键共价性 ,讨论了键性随着掺杂的变化规律 .研究表明 ,对于 2 1 4结构 ,没有发现明显的化学键性与超导温度的关系 ,因此 2 1 4结构中有关超导现象产生的机理还有待于进一步研究 .更多还原

【Abstract】 The bond covalency in La 2- x Sr x CuO 4 and La 2- x Nd x CuO 4+ y was calculated by using the complex chemical bond theory. The trend of bond covalency versus doping level and the changing of oxygen content was discussed.The results indicated that for 214 structures, there exists no regularity between bond covalency and superconducting temperature. The superconducting mechanism in 214 structures needs to be studied further.更多还原