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无机材料学报

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REBaCuO超导体电子结构及其与超导电性的关系

陈宁; 张宝东; 青佳; 马丽; 李福燊

  

  1. 北京科技大学材料科学与工程学院 北京 100083
  • 收稿日期:2001-05-30 修回日期:2001-10-11 出版日期:2002-05-20 网络出版日期:2002-05-20

Electronic Structures of REBaCuO Systems and Its Relation withSuperconductivities

CHEN Ning; ZHANG Bao-Dong; QING Jia; MA Li; LI Fu-Xing   

  1. School of Material Science and Engineering; University of Science and Technology Beijing; Beijing 100083; China
  • Received:2001-05-30 Revised:2001-10-11 Published:2002-05-20 Online:2002-05-20

PDF (PC)

916

被引次数

2

摘要： 利用量子化学的ＳＣＦ－Ｘα－ＳＷ方法计算了ＲＥＢａＣｕＯ (ＲＥ＝Ｙ,Ｌａ、Ｎｄ．Ｓｍ,Ｅｕ,Ｇｄ;Ｄｙ,Ｅｒ和 Ｔｍ)等氧化物超导体体系的电子结构,计算结果表明:氧化物超导体中存在一种特殊内层轨道耦合作用,它是由ＲＥ的ＳＰ电子轨道与Ｏ的２ｓ电子轨道的空间交叠引起的,内层轨道耦合的大小由两个饱和轨道的空间交叠程度,以及两个轨道能级的接近程度决定．此外,与实验结果对比可以看出,超导临界温度与两个饱和轨道的交叠程度有相似的变化规律,超导临界电流密度与参与耦合的电子数量随ＲＥ原子序数的变化规律类似,因此,内层轨道耦合对高温超导电性的影响是不可忽略的．

关键词: 结构与性能, 氧化物, 电子结构, 超导体

Abstract: The electronic structures of RECu8O8(RE=La, Pr, Nd, Sm, Gd, Dy, Ho, Er) were calculated by means of SCF-Xα-SW methods. The result shows that: There
is an inner-orbit coupling for these oxide superconductor systems. The inner-orbit coupling is due to interaction of two saturated electronic orbits of RE5p and O2s
since they have a nearly similar energy state level and relatively larger orbital electronic clouds. Compared with experiments, the overlaps in space between two
orbits has a close relation with Tc and the number of enrolling electrons has a similar relation with Jc, therefore the influence of inner-orbit
coupling on superconductivity can not be overlooked.

Key words: structure and properties, electronic structure, oxides, superconductors

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