Incipient Metals: Functional Materials with a Unique Bonding Mechanism,Advanced Materials

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Incipient Metals: Functional Materials with a Unique Bonding Mechanism
Advanced Materials ( IF 27.4 ) Pub Date : 2018-10-15 , DOI: 10.1002/adma.201803777
Matthias Wuttig _{1,

2} , Volker L. Deringer ₃ , Xavier Gonze ₄ , Christophe Bichara ₅ , Jean-Yves Raty _{6,

7}

Affiliation

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.

中文翻译：

初始金属：具有独特结合机制的功能材料

虽然固态材料通常分为共价，离子或金属，但在某些情况下，这些标志性的键合机制无济于事。用于数据存储的相变材料（PCM）是一个突出的例子：据称它们具有“共振键合”，但缺乏对该机制的明确定义。在此，根据有关振动，光学和极化特性的第一性原理数据，表明这些固体与苯和石墨烯的π轨道系统中的共振键存在根本性的区别。结果表明，PCM和相关材料在共价键和金属键之间表现出独特的机理。建议将这些材料称为“初始金属”，并将其键合性质称为“中等价”。一组58种材料的数据表明，亚共价键不仅是共价和金属情况的叠加，而且还产生了一组独特且异常的物理特性。这允许推导由五种独立成分组成并牢固地扎根于物理性质的亚共价键的特征指纹。这些发现有望加速具有有吸引力的特性和应用的功能材料的发现和设计，包括非易失性存储器，热电，光子学和量子材料。

更新日期：2018-10-15

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