# Dissimilarity measure of local structure in inorganic crystals using Wasserstein distance to search for novel phosphors

https://mdr.nims.go.jp/datasets/78ec139c-ea95-481a-b311-b4ee8eab075d

## File

- [Dissimilarity measure of local structure in inorganic crystals using Wasserstein distance to search for novel phosphors.pdf](https://mdr.nims.go.jp/filesets/e87e10d7-8541-40e1-953d-50a4ecbe2132/download) ([Detail](https://mdr.nims.go.jp/filesets/e87e10d7-8541-40e1-953d-50a4ecbe2132.md))

## Id

78ec139c-ea95-481a-b311-b4ee8eab075d

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-03-01T03:07:02.787216Z

## Updated at

2024-01-05T13:12:32.982356Z

## Published at

2023-03-03T01:52:30.193442Z

## Doi



## First published url

https://doi.org/10.1080/14686996.2021.1899555

## Date published

2021-12-31

## Recorded date published

2021-12-31

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Dissimilarity measure of local structure in inorganic crystals using Wasserstein
    distance to search for novel phosphors
  title_type: original
  lang: en

## Description

- 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.
  description_type: abstract
  lang: eng

## Creator

- name: Shota Takemura
  role: author
  orcid: https://orcid.org/0000-0003-3462-0032
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Takashi Takeda
  role: author
  orcid: https://orcid.org/0000-0003-2510-4562
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Takayuki Nakanishi
  role: author
  orcid: https://orcid.org/0000-0003-3412-2842
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Yukinori Koyama
  role: author
  orcid: https://orcid.org/0000-0002-7090-4430
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Hidekazu Ikeno
  role: author
- name: Naoto Hirosaki
  role: author
  orcid: https://orcid.org/0000-0001-9218-9557
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: Informa UK Limited

## Managing organization



## Keyword

- subject: phosphors
  schema: not_defined
- subject: local structure
  schema: not_defined
- subject: similarity measure
  schema: not_defined
- subject: Wasserstein distance
  schema: not_defined

## Rights

- description: Creative Commons BY Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS
  issn: '14686996'
  volume: '22'
  issue: '1'
  start_page: 185
  end_page: 193

## Conference



## Related item



## Funding

- identifier: JPMJCR19J2
  funder_name: JST
  description: CREST

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: e87e10d7-8541-40e1-953d-50a4ecbe2132
  filename: Dissimilarity measure of local structure in inorganic crystals using Wasserstein
    distance to search for novel phosphors.pdf
  content_type: application/pdf
  size: 5122210
  md5: 5b7f2c44429c61ff1e5d8d8d78ea9f46

## Thumbnail

fileset_id: e87e10d7-8541-40e1-953d-50a4ecbe2132
filename: Dissimilarity measure of local structure in inorganic crystals using Wasserstein
  distance to search for novel phosphors.pdf