Theoretical approach to the magnetostructural correlations in spin-Peierls compound CuGeO3
| Contribuinte(s) |
Universitat de Barcelona |
|---|---|
| Data(s) |
04/05/2010
|
| Resumo |
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. |
| Identificador | |
| Idioma(s) |
eng |
| Publicador |
The American Physical Society |
| Direitos |
(c) The American Physical Society, 2000 info:eu-repo/semantics/openAccess |
| Palavras-Chave | #Teoria del funcional de densitat #Materials magnètics #Density functional theory #Magnetic materials |
| Tipo |
info:eu-repo/semantics/article |
