Exploring Chemical Bonding in Phase‐Change Materials with Orbital‐Based Indicators (Phys. Status Solidi RRL 4/2019).

Phase‐change materials (PCMs) are an intriguing class of materials that enable non‐volatile data storage and other technological applications. To gain a thorough understanding of PCMs, a variety of advanced experimental techniques is routinely used, but theory and computer simulation have long been of central importance as well. In their Review @ RRL (article no. 1800579), Konze et al. describe the role that orbital‐based chemical‐bonding analyses have played in PCM research: they can be used to identify stabilizing ("bonding") and de‐stabilizing ("antibonding") interactions between atoms using local‐orbital basis sets or (nowadays) a projection from plane‐wave DFT output. Besides a concise overview of the methodology and a survey of applications to PCMs, Konze et al. also highlight recent applications in other materials classes, aiming to make new links to the PCM field—and so to enable new microscopic insight into the crystalline and amorphous structures of these important materials. [ABSTRACT FROM AUTHOR]