BAND-STRUCTURE AND CL-K X-RAY-ABSORPTION NEAR-EDGE STRUCTURES OF A K2PDCL6 CRYSTAL

The band structure of crystalline K2PdCl6 is calculated on the basis of the extended Ḧckel 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 (K+,Pd1.6+,Cl0.6-) is crucial. This indicates the significance of electron configurations determined from a MO study for crystals like K2PdCl6. © 1990 The American Physical Society.