TY  - JOUR
AU  - Raty, Jean‐Yves
AU  - Schumacher, Mathias
AU  - Golub, Pavlo
AU  - Deringer, Volker L.
AU  - Gatti, Carlo
AU  - Wuttig, Matthias
TI  - A Quantum‐Mechanical Map for Bonding and Properties in Solids
JO  - Advanced materials
VL  - 31
IS  - 3
SN  - 1521-4095
CY  - Weinheim
PB  - Wiley-VCH
M1  - FZJ-2019-06552
SP  - 1806280 -
PY  - 2019
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - pmid:30474156
UR  - <Go to ISI:>//WOS:000459628200023
DO  - DOI:10.1002/adma.201806280
UR  - https://juser.fz-juelich.de/record/867959
ER  -