Phase-change materials (PCMs) are capable of switching rapidly and reversibly between the amorphous and crystalline state at high temperature. Yet, the two phases are stable at room temperature and exhibit pronounced optical and electrical contrast. These unique properties have led to applications in rewritable optical devices (Blu-Ray Disc) and electronic non-volatile random access memories (PC-RAM, 3D X-Point), where heating is induced by laser irradiation and the Joule effect, respectively.

In this talk, I will present our recent computational work on the structural, electronic and kinetic properties of prototypical PCMs.