Title:
|
Theoretical approach to the magnetostructural correlations in spin-Peierls compound CuGeO3
|
Author:
|
Ruiz Sabín, Eliseo; Cano Boquera, Joan; Álvarez, Santiago (Álvarez Reverter); Alemany i Cahner, Pere; Verdaguer, Michel
|
Other authors:
|
Universitat de Barcelona |
Abstract:
|
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. |
Subject(s):
|
-Teoria del funcional de densitat -Materials magnètics -Density functional theory -Magnetic materials |
Rights:
|
(c) The American Physical Society, 2000
|
Document type:
|
Article Article - Published version |
Published by:
|
The American Physical Society
|
Share:
|
|