Abstract

A theoretical study of the diffusion of transition metal atoms in the layered CuFeS 2 structure obtained when lithium atoms are totally removed from LiCuFeS 2 had been carried out using first-principles, density functional theory based methods. The low activation energy calculated for the displacement of copper atoms into the interlayer region is suggested to be at the origin of the experimentally observed metastable character of the layered trigonal CuFeS 2 phase. © by Oldenbourg Wissenschaftsverlag, München.