Exploring Chemical Bonding in Phase-Change Materials with Orbital-Based Indicators

© 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim The atomic-scale structures of chalcogenide phase-change materials (PCMs) are directly relevant for macroscopic properties and practical applications. In PCMs and throughout materials science, quantum-mechanically based atomistic simulations and chemical-bonding analyses are increasingly helping to understand structures and properties of solids. Here, new insights into PCMs are highlighted that have recently been obtained from orbital-based bonding indicators—in particular, from crystal orbital Hamilton population (COHP) analysis. Applications of these methods in other areas of solid-state and materials chemistry are also discussed, from classical to emerging topics, which may have useful lessons for PCM research in store. It is hoped that this overview will inspire research in the field and enable new chemical insight into structures and properties of PCMs