Band structure and ClKx-ray-absorption near-edge structures of aK2PdCl6crystal

The band structure of crystalline ${\mathrm{K}}_2$ ${\mathrm{PdCl}}_6$ is calculated on the basis of the extended Hückel tight-binding method, using the self-consistent charge for K, Pd, and Cl ions obtained in our previous molecular-orbital (MO) calculations. The calculated partial density of states is compared with available experimental data obtained with use of x-ray spectroscopy. In order to explain multiple structures of the Cl K x-ray-absorption spectrum, a multiple-scattering theory is applied using the self-consistent charge. From comparison of both the band structure and multiple-scattering calculations with experiments, it is found that the use of the self-consistent charge (${\mathrm{K}}^{+}$,${\mathrm{Pd}}^{1.6+}$,${\mathrm{Cl}}^{0.6\mathrm{-}}$) is crucial. This indicates the significance of electron configurations determined from a MO study for crystals like ${\mathrm{K}}_2$ ${\mathrm{PdCl}}_6$.