The electronic state of AgI-based superionic conductors was calculated by using the DV-Xα cluster method. A model cluster which was derived from the α-AgI structure was used. An Ag ion in the cluster moved from a tetrahedral site to another tetrahedral site via a neighboring octahedral site. The electronic state of the same model cluster for a Na ion was also calculated for comparison. The total bond order between the moving Ag ion and the other ions decreased with movement of the Ag ion, and was slightly increased at the center of the octahedral site. The change in the total bond order of the Ag ion was much smaller than that of the Na ion. This smaller change in the total bond order of the Ag ion was suggested to be a cause of the fast movement of Ag ions in AgI-based superionic conductors.

Variation of Electronic State of AgI-Based Superionic Conductors with Movement of Ag Ions. Y.Kowada, Y.Yamada, M.Tatsumisago, T.Minami, H.Adachi: Solid State Ionics, 2000, 136-137, 393-7