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Understanding the nature of chemical bonding in solids is crucial tocomprehend the physical and chemical properties of a given compound. To explorechanges in chemical bonding in lead chalcogenides (PbX, where X = Te, Se, S,O), a combination of property-, bond breaking- and quantum-mechanical bondingdescriptors have been applied. The outcome of our explorations reveals anelectron transfer driven transition from metavalent bonding in PbX (X = Te, Se,S) to iono-covalent bonding in beta-PbO. Metavalent bonding is characterized byadjacent atoms being held together by sharing about a single electron and smallelectron transfer (ET). The transition from metavalent to iono-covalent bondingmanifests itself in clear changes in these quantum-mechanical descriptors (ESand ET), as well as in property-based descriptors (i.e. Born effective charge,dielectric function, effective coordination number (ECON) and mode-specificGrueneisen parameter, and in bond breaking descriptors (PME). Metavalentbonding collapses, if significant charge localization occurs at the ion cores(ET) and/or in the interatomic region (ES). Predominantly changing the degreeof electron transfer opens possibilities to tailor materials properties such asthe chemical bond and electronic polarizability, optical band gap and opticalinterband transitions characterized by the imaginary part of the dielectricfunction. Hence, the insights gained from this study highlight thetechnological relevance of the concept of metavalent bonding and its potentialfor materials design.

Discovering electron transfer driven changes in chemical bonding in lead chalcogenides (PbX, where X = Te, Se, S, O)