Band picture of the spin-Peierls cuprate CuGeO3

被引：16
|
作者：
Sljivancanin, ZV
Popovic, ZS
Vukajlovic, FR
机构：
[1] Laboratory for Theoretical Physics and Physics of Condensed Matter (020), Institute of Nuclear Sciences-“Vinča”, 11001 Belgrade
来源：
PHYSICAL REVIEW B | 1997年 / 56卷 / 08期
关键词：
D O I：
10.1103/PhysRevB.56.4432
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic structure for the cuprate CuGeO3 has been studied by the generalization of the local-density-approximation method for the systems with strong Coulomb correlations. The stable insulating antiferromagnetic solution with an energy gap of similar to 3.02 eV and a magnetic moment of 0.89 mu(B) is obtained. According to our results the strong copper on-site Coulomb interaction of U = 9.66 eV is the most important quantity for the gap opening in this inorganic spin-Peierls compound.
引用
收藏
页码：4432 / 4438
页数：7
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