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

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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.

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Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.61.54

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Articles publicats en revistes (Ciència dels Materials i Química Física)

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