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

Autor:	Ruiz Sabín, Eliseo, Cano Boquera, Joan, Álvarez, Santiago (Álvarez Reverter), Alemany i Cahner, Pere, Verdaguer, Michel
Přispěvatelé:	Universitat de Barcelona
Předmět:	Quantitative Biology::Neurons and Cognition Materials magnètics Density functional theory Teoria del funcional de densitat Magnetic materials
Zdroj:	Recercat. Dipósit de la Recerca de Catalunya instname Dipòsit Digital de la UB Universidad de Barcelona
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::4cfcd73c4cbdaddd24b3db7da47d7a7a http://hdl.handle.net/2445/10847 Zobrazit plný text záznamu