Giri Deepesh, Williams Logan, Mukherjee Arpan, Rajan Krishna
Department of Materials Design and Innovation, University at Buffalo, Buffalo, New York 14260-1660, USA.
J Chem Phys. 2021 Mar 28;154(12):124105. doi: 10.1063/5.0044397.
The objective of this paper is to describe a new data-driven framework for computational screening and discovery of a class of materials termed "metavalent" solids. "Metavalent" solids possess characteristics that are nominally associated with metallic and covalent bonding (in terms of conductivity and coordination numbers) but are distinctly different from both because they show anomalously large response properties and a unique bond-breaking mechanism that is not observed in either covalent or metallic solids. The paper introduces the use of Hirshfeld surface analysis to provide quantum level descriptors that can be used for rapid screening of crystallographic data to identify potentially new "metavalent" solids with novel and emergent properties.
本文的目的是描述一种新的数据驱动框架，用于计算筛选和发现一类被称为“亚价”固体的材料。“亚价”固体具有在导电性和配位数方面名义上与金属键和共价键相关的特性，但又与两者明显不同，因为它们表现出异常大的响应特性和一种在共价或金属固体中均未观察到的独特的键断裂机制。本文介绍了使用 Hirshfeld 表面分析来提供量子水平的描述符，这些描述符可用于快速筛选晶体学数据，以识别具有新颖和突现性质的潜在新型“亚价”固体。
