Theoretical Aspects and Ab Initio Simulations (Invited Tutorial)

Part II focuses on ab initio simulation techniques and describe how these methods can yield realistic models of phase-change materials. Various quantities that can be obtained from such simulations will be reviewed; these include bonding strength and structural, electronic, optical and dynamical quantities. There will be a discussion of how these quantities can shed light on technologically important features of phase-change materials, such as the optical and electronic contrast between the crystalline and amorphous phase, the stability and the ageing mechanisms of the glass, as well as its crystallization properties at high temperature.