Modeling of defect properties of silver and its ions in alkali fluorides

Document Type


Publication Date



Electron paramagnetic resonance studies have shown that the silver ion, Ag+, can act as a trap for both electrons and holes in irradiated alkali halide crystals, forming AgOand Ag2+ ions. In this paper we report the results of a simulation study using an embedded cluster approach, called ICECAP, thereby obtaining the ground state configuration and the charge stability of silver in the alkali fluorides, LiF, NaF, and KF. The ICECAP code combines the quantum cluster treated by the Hartree-Fock approximation and the embedding shell model lattice self-consistently. The calculations suggest that a Jahn-Teller distortion of the lattice will occur for the case of the Ag2+ ion, thereby causing the local environment of the ion to descend to tetragonal symmetry. The latter has been confirmed by an electron paramagnetic resonance (EPR) study for Ag doped in KF. © 1994 IOP Publishing Ltd.

Publication Title

Modelling and Simulation in Materials Science and Engineering