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Title:
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Theoretical approach to the magnetostructural correlations in spin-Peierls compound CuGeO3
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Author:
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Ruiz Sabín, Eliseo; Cano Boquera, Joan; Álvarez, Santiago (Álvarez Reverter); Alemany i Cahner, Pere; Verdaguer, Michel
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Other authors:
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Universitat de Barcelona |
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Abstract:
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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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Subject(s):
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Density functional theory Magnetic materials Teoria del funcional de densitat Materials magnètics |
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Rights:
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(c) The American Physical Society, 2000
openAccess |
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Document type:
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article |
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