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Description:

To efficiently search for novel phosphors, we propose a dissimilarity measure of Local Structure using the Wasserstein distance. This simple and versatile method provides the quantitative similarity of a local structure around the center ion. To calculate the Wasserstein distance, the local structures in crystals are numerically represented as a bag, which consists of interatomic distances. The Wasserstein distance is calculated for various ideal structures and local structures in known phosphors. the variation of the Wasserstein distance corresponds to the structural variation of the local structures, and the Wasserstein distance can quantitatively explain the dissimilarity of the local structures. The correlation between the Wasserstein distance and the full width at half maximum suggests that candidates for novel narrow-band phosphors can be identified by crystal structures that include a local structure with a small Wasserstein distance from the known local structures. The quantitative dissimilarity using the Wasserstein distance is useful in the search of novel phosphors and expected to be applied in materials searches in other fields in which local structures play an important role.

Rights:

• Creative Commons BY Attribution 4.0 International
  Creative Commons BY Attribution 4.0 International

Keyword: phosphors, local structure, similarity measure, Wasserstein distance

Date published: 2021-12-31

Publisher: Informa UK Limited

Journal:

• SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS (ISSN: 14686996) vol. 22 issue. 1 p. 185-193

Funding:

• JST JPMJCR19J2 (CREST)

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1080/14686996.2021.1899555

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Updated at: 2024-01-05 22:12:32 +0900

Published on MDR: 2023-03-03 10:52:30 +0900