Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 57: Poster Wednesday: Electronic Structure

O 57.6: Poster

Mittwoch, 7. September 2022, 18:00–20:00, P4

Evolution of Property and Bonding Maps — •Carl-Friedrich Schön and Matthias Wuttig — RWTH Aachen University, Aachen, Germany

Since picking up the first tool, it has been the goal of mankind to create materials that best suit human needs. While for the longest time any development in this field was driven by an empirical approach, modern means of physics and chemistry gave rise to the concept of material and property maps based on chemical bonding. We have composed a database of elemental and binary compounds. For all compounds, the corresponding values of a set of properties were included, containing the conductivity, the Born Effective Charge, the Effective Coordination Number (ECoN) and the Bandgap, the melting point, the density and the atomic density. A Gaussian mixture algorithm was utilized to separate the compounds in the database into n clusters. With the number of allowed clusters set to 4, the algorithm nicely separates materials which employ metallic, ionic and covalent bonding. This implies that properties can be used to distinguish bonding mechanisms. Interestingly, a fourth class of materials is identified, characterized by a property portfolio neither found in metals, or materials employing ionic or covalent bonding. This is further support for the concept of metavalent bonding, a novel bond type characterized by the competition between localization and delocalization. This classification provides a close link between chemical bonding mechanisms and properties enabling novel routes to material's design with material maps.