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

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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
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