期刊
ADVANCED MATERIALS
卷 31, 期 3, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.201806280
关键词
materials design; metavalent bonding; phase-change materials; thermoelectrics
类别
资金
- F.R.S.-FNRS [2.5020.11]
- Walloon Region [1117545]
- Communaute francaise de Belgique through an ARC [AIMED 15/19-09]
- JARA-HPC [JARA0150, JARA0176, JARA0183]
- Leverhulme Early Career Fellowship
- Isaac Newton Trust
- Danish National Research Foundation (Center for Materials Crystallography) [DNRF93]
- Deutsche Forschungsgemeinschaft (DFG) [SFB 917]
- European Union Seventh Framework Programme (FP7/2007-2013) [340698]
- Excellence Initiative (Distinguished Professorship)
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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