Science and Technology of Advanced Materials (Dec 2019)

Sparse modeling of chemical bonding in binary compounds

  • Yosuke Kanda,
  • Hitoshi Fujii,
  • Tamio Oguchi

DOI
https://doi.org/10.1080/14686996.2019.1697858
Journal volume & issue
Vol. 20, no. 1
pp. 1178 – 1188

Abstract

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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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