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Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fou...

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Detalles Bibliográficos
Autores principales: Pilania, G., Gubernatis, J. E., Lookman, T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4668360/
https://www.ncbi.nlm.nih.gov/pubmed/26631979
http://dx.doi.org/10.1038/srep17504
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author Pilania, G.
Gubernatis, J. E.
Lookman, T.
author_facet Pilania, G.
Gubernatis, J. E.
Lookman, T.
author_sort Pilania, G.
collection PubMed
description The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Finally, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously.
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spelling pubmed-46683602015-12-09 Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective Pilania, G. Gubernatis, J. E. Lookman, T. Sci Rep Article The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Finally, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously. Nature Publishing Group 2015-12-03 /pmc/articles/PMC4668360/ /pubmed/26631979 http://dx.doi.org/10.1038/srep17504 Text en Copyright © 2015, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Pilania, G.
Gubernatis, J. E.
Lookman, T.
Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective
title Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective
title_full Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective
title_fullStr Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective
title_full_unstemmed Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective
title_short Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective
title_sort classification of octet ab-type binary compounds using dynamical charges: a materials informatics perspective
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4668360/
https://www.ncbi.nlm.nih.gov/pubmed/26631979
http://dx.doi.org/10.1038/srep17504
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