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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.

権利情報:

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

キーワード: phosphors, local structure, similarity measure, Wasserstein distance

刊行年月日: 2021-12-31

出版者: Informa UK Limited

掲載誌:

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

研究助成金:

• JST JPMJCR19J2 (CREST)

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1080/14686996.2021.1899555

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更新時刻: 2024-01-05 22:12:32 +0900

MDRでの公開時刻: 2023-03-03 10:52:30 +0900