The dynamic properties of mobile Ag ions in this superionic conductor were studied by ab initio simulation. A population analysis, including the gross charge and the overlap, showed that the bonding properties of Ag ions changed together with diffusive motion. By investigating the displacement-correlation functions between Ag ions, it was confirmed that Ag ions exhibited collective motion with their neighboring Ag ions when they migrated between neighboring tetrahedral sites.

Diffusion Mechanism of Ag Ions in Superionic Conductor Ag2Se from ab initio Molecular-Dynamics Simulations. Shimojo, F., Aniya, M.: Journal of the Physical Society of Japan, 2005, 74[4], 1224-30