|
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. |
|
Publication date:
|
2010-05-04 |
|
Subject(s):
|
Teoria del funcional de densitat Materials magnètics Density functional theory Magnetic materials |
|
Rights:
|
(c) The American Physical Society, 2000
|
|
Document type:
|
Article |
|
Share:
|
|