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Sparse modeling of chemical bonding in binary compounds
Yosuke Kanda1, Hitoshi Fujii2, Tamio Oguchi1,2
1Institute of Scientific and Industrial Research, Osaka University, Osaka, Japan.
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.
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