Sr14Cu24O41: a complete model for the chain sub-system

摘要: A second neighbor t-J+V model for the chain subsystem of Sr14Cu24O41 was extracted from ab-initio calculations. This does not use periodic approximation but describes entire through four-dimensional crystallographic description. Second neighbors interactions are found to be same order than first ones. The computed values magnetic coherent with experimental estimations intra-dimer interactions, even if slightly smaller. reasons this underestimation detailed. allowed us understand origin dimerisation and predicts correctly relative occurrence dimers free spins. orbitals respectively supporting electrons holes have been essentially supported by copper 3d (spins) surrounding oxygen 2p (holes), thus giving a strong footing existence Zhang-Rice singlets.