# First-principles study on electronic structure and optical properties of Mn-doped Ba<sub>3</sub>V<sub>2</sub>O<sub>8</sub>

https://mdr.nims.go.jp/datasets/da99e5cf-e923-47fa-8ff2-921cac662da5

## File

- [134_25153.pdf](https://mdr.nims.go.jp/filesets/646ba111-2412-43ca-98bc-2e4f0904d690/download) ([Detail](https://mdr.nims.go.jp/filesets/646ba111-2412-43ca-98bc-2e4f0904d690.md))

## Id

da99e5cf-e923-47fa-8ff2-921cac662da5

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-04-09T07:08:32.120056Z

## Updated at

2026-04-10T05:19:39.556638Z

## Published at

2026-04-10T07:23:18.696303Z

## Doi



## First published url

https://doi.org/10.2109/jcersj2.25153

## Date published

2026-04-01

## Recorded date published

2026

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: First-principles study on electronic structure and optical properties of
    Mn-doped Ba<sub>3</sub>V<sub>2</sub>O<sub>8</sub>
  title_type: original
  lang: en

## Description

- description: Coを含まない青色顔料の候補としてMn をドープした Ba3V2O8が提案されている。本研究では第一原理的手法のより青色発色の微視的メカニズムを研究した。Vを
    Mnで置換すると、バンドギャップ内にスピン分極した不純物準位が形成されることが分かった。これらの中間ギャップ準位は、結晶場によって占有された e 軌道と非占有の
    t₂ 軌道に分裂する。。その結果、約 1.6 eV に特徴的な吸収ピークが現れ、青色発色の原因となる。さらに置換によるな歪により局所対称性が Td から C₁
    へと低下することで光学異方性が生じ、光学軸に沿った誘電関数に大きな分裂が現れる。
  description_type: abstract
  lang: und

## Creator

- name: Hiroki Kojima
  role: author
- name: Taiyo Inada
  role: author
- name: Shigenori Matsushima
  role: author
- name: Junko Ishii
  role: author
- name: Kenji Obata
  role: author
- name: Masao Arai
  role: author
  orcid: https://orcid.org/0000-0003-0088-5649
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: Ceramic Society of Japan

## Managing organization



## Keyword

- subject: pigment
  schema: not_defined
- subject: first principles calculation
  schema: not_defined
- subject: electronic structure
  schema: not_defined
- subject: optical property
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
  issn: '13486535'
  volume: '134'
  issue: '4'
  start_page: 303
  end_page: 310

## Conference



## Related item



## Funding



## 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: 646ba111-2412-43ca-98bc-2e4f0904d690
  filename: 134_25153.pdf
  content_type: application/pdf
  size: 3905455
  md5: c3458411a506ccd213322d37077ba398

## Thumbnail

fileset_id: 646ba111-2412-43ca-98bc-2e4f0904d690
filename: 134_25153.pdf