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A Quantum‐Mechanical Map for Bonding and Properties in Solids
Author(s) -
Raty JeanYves,
Schumacher Mathias,
Golub Pavlo,
Deringer Volker L.,
Gatti Carlo,
Wuttig Matthias
Publication year - 2019
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201806280
Subject(s) - materials science , ionic bonding , quantum , nanotechnology , covalent bond , distortion (music) , chemical physics , ion , physics , quantum mechanics , amplifier , optoelectronics , cmos
Abstract A 2D map is created for solid‐state materials based on a quantum‐mechanical 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 compounds; furthermore, it highlights a distinct region for a mechanism recently termed “metavalent” bonding. Then, it is shown how this materials map can be extended in the third dimension by including physical properties of application interest. Finally, it is shown how the map coordinates yield new insight into the nature of the Peierls distortion in phase‐change materials and thermoelectrics. These findings and conceptual approaches provide a novel avenue to tailor material properties.