1 research outputs found
: a complete model for the chain sub-system
A second neighbor model for the chain subsystem of the
has been extracted from ab-initio calculations. This
model does not use periodic approximation but describes the entire chain
through the use of the four-dimensional crystallographic description. Second
neighbors interactions are found to be of same order than the first neighbors
ones. The computed values of the second neighbors magnetic interaction are
coherent with experimental estimations of the intra-dimer magnetic
interactions, even if slightly smaller. The reasons of this underestimation are
detailed. The computed model allowed us to understand the origin of the chain
dimerisation and predicts correctly the relative occurrence of dimers and free
spins. The orbitals respectively supporting the magnetic electrons and the
holes have been found to be essentially supported by the copper 3d orbitals
(spins) and the surrounding oxygen orbitals (holes), thus giving a strong
footing to the existence of Zhang-Rice singlets