# Optical properties of rutile TiO<math display="inline">  <msub>    <mrow></mrow>    <mrow>      <mn>2</mn>    </mrow>  </msub></math> with Zr, Mo, Zn, Cd impurities

https://mdr.nims.go.jp/datasets/2c3cf691-86a0-4bda-94c6-a4d293e81b22

## Files

- [ComputCondMatt41(2024)e00977.pdf](https://mdr.nims.go.jp/filesets/4cd8ae4b-88f2-4b24-9874-bdbd60fa8c75/download) ([Detail](https://mdr.nims.go.jp/filesets/4cd8ae4b-88f2-4b24-9874-bdbd60fa8c75.md))

## Id

2c3cf691-86a0-4bda-94c6-a4d293e81b22

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-11-29T02:01:26.231113Z

## Updated at

2024-11-30T07:30:34.253676Z

## Published at

2024-11-30T07:30:35.883859Z

## Doi



## First published url

https://doi.org/10.1016/j.cocom.2024.e00977

## Date published

2024-11-07

## Recorded date published

2024-12

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Optical properties of rutile TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"
    altimg="si16.svg" display="inline" id="d1e1831"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>
    with Zr, Mo, Zn, Cd impurities
  title_type: original
  lang: en

## Description

- description: "To explore quasiparticle (QP) energy gaps and photoabsorption spectra
    of rutile TiO2 with nonmagnetic transition metal (Zr, Mo, Zn, Cd) impurities,
    we conducted a \U0001D6E4-point only \U0001D43A\U0001D44A + Bethe–Salpeter equation
    (BSE) calculation on a 72 (or 71) atom supercell. Our findings reveal that Zn
    and Cd impurities must coexist, at least partly, with oxygen vacancies to maintain
    charge neutrality. \r\nAmong the systems considered, Mo, Zn, or Cd doped rutile
    TiO2 may exhibit optical absorption and catalytic activity under visible light.
    The resulting QP energy gaps and photoabsorption energies (PAEs) are fairly in
    good agreement with both experimental and theoretical data currently available.
    The necessary conditions for the applicability of the \U0001D6E4-point only approach
    in the \U0001D43A\U0001D44A + BSE framework were found to be: (1) The \U0001D6E4-point
    only \U0001D43A\U0001D44A calculation should reproduce a reasonable band gap.
    (2) The ‘superficial’ exciton binding energy must be positive or marginally negative.
    (3) The ‘real’ exciton binding energy should be positive, even if it is exceptionally
    small."
  description_type: abstract
  lang: und

## Creator

- name: Kaoru Ohno
  role: author
- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science
- name: Takeshi Nanri
  role: author
- name: Yoshiyuki Kawazoe
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Titania
  schema: not_defined
- subject: First principles
  schema: not_defined
- subject: Photoabsorption spectra
  schema: not_defined
- subject: Quasiparticle
  schema: not_defined
- subject: Many-body perturbation theory
  schema: not_defined
- subject: k-point sampling
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Computational Condensed Matter
  issn: '23522143'
  volume: '41'
  article_number: e00977

## 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: 4cd8ae4b-88f2-4b24-9874-bdbd60fa8c75
  filename: ComputCondMatt41(2024)e00977.pdf
  content_type: application/pdf
  size: 1778126
  md5: 57b2c037e1c430213487cddb87d259fb

## Thumbnail

fileset_id: 4cd8ae4b-88f2-4b24-9874-bdbd60fa8c75
filename: ComputCondMatt41(2024)e00977.pdf