$Sr\_14Cu\_24O\_41$ : a complete model for the chain sub-system

Abstract

A second neighbor $t-J+V$ model for the chain subsystem of the $Sr\_14Cu\_24O\_41$ 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 $2p$ orbitals (holes), thus giving a strong footing to the existence of Zhang-Rice singlets.

References in corpus (3)

• Magnon-Hole Scattering and Charge Order in $S{r}_{14-x}C{a}_{x}C{u}_{24}{O}_{41}$
• The role of dynamical polarization of the ligand to metal charge transfer excitations in {\em ab initio} determination of effective exchange parameters
• Influence of the incommensurability in $S{r}_{14-x}C{a}_{x}C{u}_{24}{O}_{41}$ family compounds

Cited by in corpus (5)

• An ab-initio evaluation of the local effective interactions in the superconducting compound $Na\_0.35CoO\_2-1.3H\_2O$
• An ab initio study of magneto-electric coupling of $\mathrm{YMn}{\mathrm{O}}_3$
• Non-classicality of spin structures in condensed matter: An analysis of Sr${}_{14}$Cu${}_{24}$O${}_{41}$
• Magneto-optic far-infrared study of Sr${}_{14}$Cu${}_{24}$O${}_{41}$: triplet excitations in chains
• Revisiting and modeling the magnetism of hole-doped CuO_2 spin chains in Sr{14-x}Ca_xCu_{24}O_{41}