Ab initio simulations of phase-change materials

by Riccardo Mazzarello (Institute for Theoretical Solid State Physics and JARA, RWTH Aachen, Germany)

Tuesday 19 Mar 2019, 16:00 → 18:00 Europe/Rome

Aula Conversi (Dipartimento di Fisica - Ed. G.Marconi)

Phase-change materials (PCMs) are used in rewritable optical devices and electronic non-volatile memories, which exploit their ability to switch rapidly between an amorphous and a crystalline state with pronounced optical and electrical contrast. In this talk I will present our recent work on PCMs based on density functional theory. I will discuss how ab initio simulations have enabled the elucidation of several correlations between structure and dynamics. Such correlations have shed light on important properties of PCMs, including the ultrafast crystallization at high temperature, the behaviour of the liquid phase in the deep undercooling regime and the relaxation of the amorphous state.