Journal Article

FZJ-2019-06552

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png A Quantum‐Mechanical Map for Bonding and Properties in Solids

Raty, J. ; Schumacher, M. ; Golub, P. ; Deringer, V. L. ; Gatti, C. ; Wuttig, M. (Corresponding author)FZJ*

2019
Wiley-VCH Weinheim

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Please use a persistent id in citations: http://hdl.handle.net/2128/23661  doi:10.1002/adma.201806280

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.

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Contributing Institute(s):

1. JARA Institut Green IT (PGI-10)

Research Program(s):

1. 521 - Controlling Electron Charge-Based Phenomena (POF3-521) (POF3-521)

Appears in the scientific report 2019

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 20 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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