Abstract
The electronic structure of the prototypical corner-sharing Sr2CuO3 linear chain compound is investigated by combining several theoretical and experimental techniques. Band structure calculations within the local density approximation and using a local orbital basis provided the relevant orbitals and the transfer integrals for a four-band extended Hubbard pd-model, which was treated by means of exact diagonalization and of quantum Monte Carlo calculations for finite chain clusters. The band structure values of the transfer integrals t pd exceed the corresponding values for layered cuprates. Enhanced values of the intersite Coulomb interaction, V pd = 2 ... 2.5 eV, and a difference between the onsite energies of side and chain oxygen Δpp = 0.5 ... 0.75 eV are deduced from the comparison of the model studies with the intensities of polarization dependent x-ray absorption spectra. The latter reflect the hole distribution over the oxygen sites.
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Drechsler, SL., Málek, J., Rosner, H. et al. The hole distribution in cuprate chains. Journal of Low Temperature Physics 117, 407–411 (1999). https://doi.org/10.1023/A:1022534103636
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DOI: https://doi.org/10.1023/A:1022534103636