Theoretical approach to the magnetostructural correlations in the spin-Peierls compound CuGeO3

被引：15

作者：

Ruiz, E

Cano, J

Alvarez, S

Alemany, P

Verdaguer, M

机构：

[1] Univ Barcelona, Dept Quim Inorgan, Fac Quim, E-08028 Barcelona, Spain

[2] Univ Barcelona, Dept Quim Fis, Fac Quim, E-08028 Barcelona, Spain

[3] Univ Barcelona, Ctr Recerca Quim Teor, Fac Quim, E-08028 Barcelona, Spain

[4] Univ Paris 06, Lab Chim Inorgan & Mat Mol, CNRS U7071, F-75252 Paris 05, France

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.61.54

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A theoretical density-functional study has been carried out to analyze the exchange coupling in the chains of CuGeO3 using discrete models. The results show a good agreement with the experimental exchange coupling constant (J) together with a strong dependence of J with the Cu-O-Cu angle. The calculation of the J values for a distorted model indicates a larger degree of dimerization than those reported previously.

引用

页码：54 / 57

页数：4

共 38 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].