电负性的密度泛函理论计算值与氧化物超导电性

Density Functional Theory Compute on Electronegativities to Superconductivity of Oxides

研究了氧化物的超导电性与元素电负性之间的关系。笔者用电负性均衡值Xcq作为氧化物超导电性的新的经验判据 ,并用一个式子确定氧化物中元素电负性的均衡值Xcq 笔者用该式计算了 2 30种氧化物超导体的电负性均衡值Xcq,结果表明 ,所有氧化物超导体的电负性均衡值Xcq集中在 5 .0 0到5 .63这样窄的范围内 ,而电负性均衡值在此范围之外的氧化物都不具有超导性。该判据几乎适用于一切氧化物超导体。显然 ,笔者的工作对进一步探讨氧化物的超导机制是有益的。

In this article we have worked out the correlation between electronegativity and high temperature superconductivity for oxide. It is suggested the equalized electronegativity, X cq , can be used as a empirical criterion for superconductivities of oxides. For determining the X cq , a new formula for the calculation of X cq values has been obtained The X cq values of 230 oxide superconductors have been calculated. The result shows that the X cq values of all the oxide superconductors concentrate in a narrow range from 5.00 to 5.63 and that the oxides with values out side this region would be non-superconductive. This criterion can be applied to almost all the oxide superconductors. It is clearly that this result is able to benefit further inquiries about the mechanism of superconductivity.