# Luminescence Spectra Simulation of Ce                    <sup>3+</sup>                    ‐Activated Phosphors by Accumulating Emission Lines Along First‐Principles Molecular Dynamics Trajectories

https://mdr.nims.go.jp/datasets/3e4a2cf2-e1a5-4e0f-b0c7-a2de1c77fbbd

## File

- [Matsuishi et al. - 2026 - Luminescence Spectra Simulation of Ce3+-Activated Phosphors by Accumulating Emission Lines Along Fir.pdf](https://mdr.nims.go.jp/filesets/d6bb0101-a46d-4044-9067-0cae18a798b2/download) ([Detail](https://mdr.nims.go.jp/filesets/d6bb0101-a46d-4044-9067-0cae18a798b2.md))
- [adts70428-sup-0001-suppmat.pdf](https://mdr.nims.go.jp/filesets/ce3c927f-50dd-42ba-9bb8-1c2d9bfa67d5/download) ([Detail](https://mdr.nims.go.jp/filesets/ce3c927f-50dd-42ba-9bb8-1c2d9bfa67d5.md))

## Id

3e4a2cf2-e1a5-4e0f-b0c7-a2de1c77fbbd

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-06-01T07:10:14.412775Z

## Updated at

2026-06-01T07:26:03.809070Z

## Published at

2026-06-01T09:34:09.020094Z

## Doi



## First published url

https://doi.org/10.1002/adts.202502287

## Date published

2026-05-27

## Recorded date published

2026-6

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: |-
    Luminescence Spectra Simulation of Ce
                        <sup>3+</sup>
                        ‐Activated Phosphors by Accumulating Emission Lines Along First‐Principles Molecular Dynamics Trajectories
  title_type: original
  lang: en

## Description

- description: To simulate the luminescence emission spectra of Ce3+-activated phosphors,
    we propose a method based on scalar-relativistic density functional theory with
    corrections for on-site Coulomb interaction and first-principles molecular dynamics
    (FPMD) calculations, considering atomic thermal motion that is not limited to
    harmonic oscillations. The FPMD calculations at finite temperature were performed
    with the excited-state (ES) electron configuration corresponding to the Ce 4f05d1
    state. Subsequently, the transition energies and probabilities of multiple 4f05d1→4f15d0
    transitions in each FPMD snapshot were calculated using the N−1 electron configuration
    in which the highest occupied level in the ground-state (GS) configuration is
    vacated. According to Janak's theorem, the energy of each Kohn-Sham orbital obtained
    using this configuration corresponds to the total energy of ES produced by one-electron
    excitation from GS or GS. The time-averaged spectrum was calculated by accumulating
    emission lines located at the transition energy with amplitudes proportional to
    the probabilities. The spectra calculated for Ce3+-activated yttrium aluminum
    garnet exhibit shapes and positions that resemble those measured at temperatures
    above 300 K. The peak energies and full widths at half maximum at 300 K for the
    series of Ce3+-activated phosphors correlate with the experimental values, demonstrating
    the potential for predicting emission spectra of novel phosphors.
  description_type: abstract
  lang: und

## Creator

- name: Satoru Matsuishi
  role: author
  orcid: https://orcid.org/0000-0001-8905-0255
- name: Hidekazu Ikeno
  role: author
  orcid: https://orcid.org/0000-0002-3840-4049
- name: Yukinori Koyama
  role: author
  orcid: https://orcid.org/0000-0002-7090-4430
- name: Takashi Takeda
  role: author
  orcid: https://orcid.org/0000-0003-2510-4562

## Contact agent



## Publisher

organization: Wiley

## Managing organization



## Keyword

- subject: Ce3+-activated phosphor
  schema: not_defined
- subject: first-principles molecular dynamics
  schema: not_defined
- subject: photoluminescence
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Advanced Theory and Simulations
  issn: '25130390'
  volume: '9'
  issue: '6'
  article_number: e02287

## Conference



## Related item



## Funding

- identifier: JPMJCR19J2
  funder_name: Japan Science and Technology Agency

## 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: d6bb0101-a46d-4044-9067-0cae18a798b2
  filename: Matsuishi et al. - 2026 - Luminescence Spectra Simulation of Ce3+-Activated
    Phosphors by Accumulating Emission Lines Along Fir.pdf
  content_type: application/pdf
  size: 3811688
  md5: 672032b960ead5ab2357691477478b15
- id: ce3c927f-50dd-42ba-9bb8-1c2d9bfa67d5
  filename: adts70428-sup-0001-suppmat.pdf
  content_type: application/pdf
  size: 684098
  md5: eda6be9e8292be0495246ad4d15ebc0c

## Thumbnail

fileset_id: d6bb0101-a46d-4044-9067-0cae18a798b2
filename: Matsuishi et al. - 2026 - Luminescence Spectra Simulation of Ce3+-Activated
  Phosphors by Accumulating Emission Lines Along Fir.pdf