掺氟对Y-Ba-Cu-O高温超导体电子结构的影响

金属学报, 2004, 40(12): 1243-1247.

掺氟对Y-Ba-Cu-O高温超导体电子结构的影响

王新华 , 王玲玲 , 王怀玉 , 邓辉球 , 黄维清

长沙 410082；2) 湖南大学材料科学与工程学院

长沙 410082；3) 清华大学物理系

北京 100086

1.1) Department of Applied Physics

Hunan University

Changsha 410082；；2) College of Materials Science and Engineering

Changsha 410082；3) Department of Physics

Tsinghua University

Beijing 100086

关键词： Y-Ba-Cu-O超导体 , fluorine doping , electronic density of states (DOS)

INFLUENCES OF FLUORINE DOPING TO THE ELECTRONIC STRUCTURE OF THE Y-Ba-Cu-O UPERCONDUCTORS

WANG Xinhua , WANG Lingling , WANG Huaiyu , DENG Huiqiu , HUANG Weiqing

Keywords： Y-Ba-Cu-O superconductor , 氟掺杂 , 态密度

采用Recursion方法计算了不同掺氟量和不同替代位置下Y-Ba-Cu-O的电子结构, 从掺氟Y-Ba-Cu-O各晶位的态密度(DOS), 可进一步得到Fermi能EF、 Fermi能级处的态密度N(EF)以及各晶位原子价等重要数据. 各模型的计算结果表明, 掺入氟后引起CuO2平面上Cu的原子价升高和O的价位变得更负, 使Cu位空穴数目增加和O位空穴数目减少, 且以后者的变化为主. 掺氟改变了 Y-Ba-Cu-O中CuO2平面上载流子的浓度, 影响了电荷从CuO2平面向 CuO链的转移, 增加了Fermi面电子浓度, 这可能是对高温氧化物超导电性产生影响的原因.

The electronic structures of fluorine-doped Y-Ba-Cu-O superconductors are calculated with Recursion method. The electronic density of states (DOS), Fermi energy (EF), atomic valences of different elements are obtained. The results show that the valences of Cu atom increase and those of O atom decrease, which means that the amount of hole carrier of Cu increases and that of O decreases. Fluorine-doping changes hole carrier concentration in the CuO2 plane, and thus improves the superconducting properties of Y--Ba--Cu--O.

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