A quantum-mechanical map for bonding and properties in materials*

Materials with rationally controlled properties play important parts in the development of new and advanced technologies. For instance, the properties of thermoelectric, phase-change, or topologically insulating materials can be traced back, to a significant extent, to the nature of bonding in materials. Here, we develop a two-dimensional map based on a quantum-topological description of electron sharing and electron transfer. This map intuitively identifies the fundamental nature of ionic, metallic, and covalent bonding in a range of elements and binary materials [1]. Furthermore, it highlights a distinct region for a mechanism recently termed “metavalent” bonding [2]. Extending this map into the third dimension by including physical properties of application interest, we show that bonding in metavalent compounds differs from the classical textbooks views of bonding. This map could be used to help designing new materials: by searching for desired properties in a 3D space and then mapping this back onto the 2D plane of bonding.

[1]Advanced Materials, accepted.
[2]Advanced Materials, accepted