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