Ruiz Sabín, EliseoCano Boquera, JoanÁlvarez, Santiago (Álvarez Reverter)Alemany i Cahner, PereVerdaguer, Michel2010-01-252010-01-2520000163-1829https://hdl.handle.net/2445/10847A 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.4 p.application/pdfeng(c) The American Physical Society, 2000Teoria del funcional de densitatMaterials magnèticsDensity functional theoryMagnetic materialsinfo:eu-repo/semantics/article151805info:eu-repo/semantics/openAccess