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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
Keywords: Teoria del funcional de densitat
Materials magnètics
Density functional theory
Magnetic materials
Issue Date: 2000
Publisher: The American Physical Society
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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2000, vol. 61, núm. 1,p. 54-57
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Química Inorgànica i Orgànica)

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