ABSTRACT A sparse model for quantifying energy difference between zinc-blende and rock-salt crystal structures in octet elemental and binary materials is constructed by using the linearly independent descriptor-generation method and exhaustive search, following the previous work by Ghiringhelli et al. [Phys Rev Lett. 2015;114:105503]. The obtained simplest model includes only atomic radius information of constituent atoms and its physical meaning is interpreted in relation to van Arkel-Ketelaar’s triangle for classifying chemical bonding in binary compounds. Graphical Abstract

中文翻译：

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二元化合物中化学键的稀疏建模

摘要 根据 Ghiringhelli 等人的先前工作，通过使用线性无关描述符生成方法和详尽搜索构建了用于量化八位组元素和二元材料中闪锌矿和岩盐晶体结构之间能量差异的稀疏模型。[Phys Rev Lett。2015;114:105503]。得到的最简单的模型仅包括组成原子的原子半径信息，其物理意义根据范阿克尔-克特拉尔三角进行解释，用于对二元化合物中的化学键进行分类。图形概要