First-Principles Calculation of Energy-Gap and Low-Temperature Physical Character in YBa2Cu3O7

被引：0

作者：

Wu Jianhua ^{[1
]}

Geng Xingguo ^{[1
]}

Li Jinshan ^{[1
]}

Fu Hengzhi ^{[1
]}

Zhou Lian ^{[1
]}

机构：

[1] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China

来源：

RARE METAL MATERIALS AND ENGINEERING | 2008年 / 37卷 / 12期

关键词：

density function; YBa2Cu3O7; susceptibility; electronic specific heat; electronic specific heat coefficient; energy gap;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The energy gap, susceptibility, electronic specific heat and its coefficient in YBa2Cu3O7 have been calculated with BLYP and ROBLYP exchange-correlation function in density functional theory on a cluster model of unit cell of 39 atoms. The 3 dimension figures of HOMO at different temperature have been calculated with Gauss-View. The results show that there are 3 characteristic temperature: T-c, T* and T-0 in YBa2Cu3O7. Pseudogap has been found in the normal state. Superconducting energy gap and pseudogap are d-wave symmetry.

引用

页码：2084 / 2088

页数：5

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