Sparse modeling of chemical bonding in binary compounds

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...

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Detalles Bibliográficos
Autores principales: Kanda, Yosuke, Fujii, Hitoshi, Oguchi, Tamio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Taylor & Francis 2019
Materias:
New topics/Others
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7006824/
https://www.ncbi.nlm.nih.gov/pubmed/32082439
http://dx.doi.org/10.1080/14686996.2019.1697858
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author Kanda, Yosuke
Fujii, Hitoshi
Oguchi, Tamio
author_facet Kanda, Yosuke
Fujii, Hitoshi
Oguchi, Tamio
author_sort Kanda, Yosuke
collection PubMed
description 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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spelling pubmed-70068242020-02-20 Sparse modeling of chemical bonding in binary compounds Kanda, Yosuke Fujii, Hitoshi Oguchi, Tamio Sci Technol Adv Mater New topics/Others 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. Taylor & Francis 2019-11-27 /pmc/articles/PMC7006824/ /pubmed/32082439 http://dx.doi.org/10.1080/14686996.2019.1697858 Text en © 2019 The Author(s). Published by National Institute for Materials Science in partnership with Taylor & Francis Group. http://creativecommons.org/licenses/by/4.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle New topics/Others
Kanda, Yosuke
Fujii, Hitoshi
Oguchi, Tamio
Sparse modeling of chemical bonding in binary compounds
title Sparse modeling of chemical bonding in binary compounds
title_full Sparse modeling of chemical bonding in binary compounds
title_fullStr Sparse modeling of chemical bonding in binary compounds
title_full_unstemmed Sparse modeling of chemical bonding in binary compounds
title_short Sparse modeling of chemical bonding in binary compounds
title_sort sparse modeling of chemical bonding in binary compounds
topic New topics/Others
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7006824/
https://www.ncbi.nlm.nih.gov/pubmed/32082439
http://dx.doi.org/10.1080/14686996.2019.1697858
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AT fujiihitoshi sparsemodelingofchemicalbondinginbinarycompounds
AT oguchitamio sparsemodelingofchemicalbondinginbinarycompounds

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