Quantum-mechanical calculations and atomistic simulations were used to characterize the local geometry and stability of CuA centers in alkali halides. The simulation involved 179 ions; 33 of which were mobile. It was found that only the first shell of neighbors relaxed appreciably upon substitution. It was concluded that substitution of Cu+ for the cation was energetically favorable in the 9 halides. The formation energies were governed mainly by the cation which was replaced; with CuLi being the least stable and CuK the most stable center.

V.Luaña, M.A.Blanco, M.Flórez, A.M.Pendás, L.Pueyo: Radiation Effects and Defects in Solids, 1995, 134, 47-50