Journal Article

FZJ-2019-06518

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Incipient Metals: Functional Materials with a Unique Bonding Mechanism

Wuttig, M. (Corresponding author)FZJ* ; Deringer, V. L. ; Gonze, X. ; Bichara, C. ; Raty, J.-Y.

2018
Wiley-VCH Weinheim

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Please use a persistent id in citations: http://hdl.handle.net/2128/23654  doi:10.1002/adma.201803777

Abstract: While solid‐state materials are commonly classified as covalent, ionic, or metallic, there are cases that defy these iconic bonding mechanisms. Phase‐change materials (PCMs) for data storage are a prominent example: they have been claimed to show “resonant bonding,” but a clear definition of this mechanism has been lacking. Here, it is shown that these solids are fundamentally different from resonant bonding in the π‐orbital systems of benzene and graphene, based on first‐principles data for vibrational, optical, and polarizability properties. It is shown that PCMs and related materials exhibit a unique mechanism between covalent and metallic bonding. It is suggested that these materials be called “incipient metals,” and their bonding nature “metavalent”. Data for a diverse set of 58 materials show that metavalent bonding is not just a superposition of covalent and metallic cases, but instead gives rise to a unique and anomalous set of physical properties. This allows the derivation of a characteristic fingerprint of metavalent bonding, composed of five individual components and firmly rooted in physical properties. These findings are expected to accelerate the discovery and design of functional materials with attractive properties and applications, including nonvolatile memories, thermoelectrics, photonics, and quantum materials.

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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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