Abstract
The electronic structure of a quasi-one-dimensional nickelate, Y 2−xCa xBaNiO 5, is discussed on the basis of numerically-exact diagonalization calculations of O 1s XAS using a four-site one-dimensional cluster model. In the undoped nickelate ( x = 0 ), the band dispersion along the chain direction is suppressed owing the intra-atomic Coulomb and exchange interactions between 3d holes. As a result, the width of the O 1s XAS peak that corresponds to the transition to the upper Hubbard band (UHB) is very narrow. Upon hole-doping, two new peaks appear about 2 eV below the UHB in accordance with the experiment. The dependence on the incident-photon polarization is also consistent with the experiment.
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