The dependence of crystal structure of Te-based phase-change materials on the number of valence electrons

A simple criterion to identify potential phase-change materials is developed using density functional theory. These compounds rely on the switching between an amorphous and a crystalline state. Here it is demonstrated that suitable alloys have an average valence electron number larger than 4.1 and show p-electron bonding leading to a six-fold coordination, while materials with a smaller number of valence electrons favor sp(3)-bonding (see Figure).