Electronic structure of the $S{r}_{0.4}C{a}_{13.6}C{u}_{24}{O}_{41}$ incommensurate compound

Abstract

We extracted, from strongly-correlated ab-initio calculations, a complete model for the chain subsystem of the $S{r}_{0.4}C{a}_{13.6}C{u}_{24}{O}_{41}$ incommensurate compound. A second neighbor $t-J+V$ model has been determined as a function of the fourth crystallographic parameter $\tau$, for both low and room temperature crystallographic structures. The analysis of the obtained model shows the crucial importance of the structural modulations on the electronic structure through the on-site energies and the magnetic interactions. The structural distortions are characterized by their long range effect on the cited parameters that hinder the reliability of analyses such as BVS. One of the most striking results is the existence of antiferromagnetic nearest-neighbor interactions for metal-ligand-metal angles of $90^{\circ }$. A detailed analysis of the electron localization and spin arrangement is presented as a function of the chain to ladder hole transfer and of the temperature. The obtained spin arrangement is in agreement with antiferromagnetic correlations in the chain direction at low temperature.

References in corpus (5)

• Surprises on the Way from 1D to 2D Quantum Magnets: the Novel Ladder Materials
• Hole distribution for (Sr,Ca,Y,La)_14 Cu_24 O_41 ladder compounds studied by x-ray absorption spectroscopy
• Ab initio evaluation of the charge-ordering in ${\alpha }^{\prime }Na{V}_2{O}_5$
• Influence of the incommensurability in $S{r}_{14-x}C{a}_{x}C{u}_{24}{O}_{41}$ family compounds
• 17O NMR Study of the Local Charge State in the Hole Doped Cu2O3 Two-Leg Spin-Ladder A14Cu24O41 (A=La6Ca8, Sr14, Sr11Ca3, Sr6Ca8)

Cited by in corpus (4)

• An ab-initio evaluation of the local effective interactions in the superconducting compound $Na\_0.35CoO\_2-1.3H\_2O$
• Electronic structure of the $\mathrm{C}{\mathrm{a}}_3\mathrm{C}{\mathrm{o}}_4{\mathrm{O}}_9$ compound from ab initio local interactions
• Magnetic ground state of coupled edge-sharing CuO_2 spin-chains
• Strong Coulomb effects in hole-doped Heisenberg chains