Sparse modeling of chemical bonding in binary compounds
Sparse modeling of chemical bonding in binary compounds
复制标题
二元化合物中化学键的稀疏建模
DOI：
10.1080/14686996.2019.1697858
复制
发表时间：
2019
影响因子：
5.5
通讯作者：
T. Oguchi
中科院分区：
文献类型：
--
作者：
Yosuke Kanda;H. Fujii;T. Oguchi
根据Ghiringhelli等人的工作，通过使用线性无关的量子生成方法和穷举搜索，构建了一个用于量化八重态元素和二元材料中锌盐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只包括组成原子的原子半径信息和它的物理意义的解释有关货车阿克尔-Ketelaar的三角形分类的二元化合物中的化学键。图形摘要
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
影响因子：
6.8
作者：
AKAIKE, H
通讯作者：
AKAIKE, H