# All-Electron GW Approach for Light-Element-Doped Anatase TiO2

https://mdr.nims.go.jp/datasets/a256728a-2ede-491e-8244-4e950e1490ef

## File

- [KRH2024_p45.pdf](https://mdr.nims.go.jp/filesets/a13ec252-b3da-48d4-99f6-4d00f21bab1d/download) ([Detail](https://mdr.nims.go.jp/filesets/a13ec252-b3da-48d4-99f6-4d00f21bab1d.md))

## Id

a256728a-2ede-491e-8244-4e950e1490ef

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-06-24T10:36:10.423783Z

## Updated at

2024-08-08T07:30:18.098778Z

## Published at

2024-08-08T07:30:18.410533Z

## Doi



## First published url

https://www.imr.tohoku.ac.jp/ja/public/publications/krh/

## Date published

2024-04-01

## Recorded date published

April, 2024

## Resource type

report

## Manuscript type

vor

## Collection



## Title

- title: All-Electron GW Approach for Light-Element-Doped Anatase TiO2
  title_type: original
  lang: en

## Description

- description: All-electron GW approach based on the many-body perturbation theory
    was adopted to determine the electronic structures and understand the mechanism
    of band gap narrowing for anatase TiO2 doped with light elements (such as C and
    N) and its various defect states. It is clearly shown that the band gap could
    be controlled by the oxygen pressure and doping states, and C, N codoping narrowed
    the band gap more than monodoping.
  description_type: abstract
  lang: eng

## Creator

- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science
  department: Research Center for Structural Materials/Materials Evaluation Field/Computational
    Structural Materials Group
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: 東北大学 金属材料研究所

## Managing organization



## Keyword

- subject: all-electron GW calculation
  schema: not_defined
- subject: light-Element-Doped Anatase TiO2
  schema: not_defined
- subject: photocatalytic material
  schema: not_defined
- subject: anatase
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: IMR KINKEN Research Highlights 2024
  issn: '18830315'

## Conference



## Related item



## Funding

- identifier: 21H01607, 21H01877, 21H04603
  funder_name: JSPS

## 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: a13ec252-b3da-48d4-99f6-4d00f21bab1d
  filename: KRH2024_p45.pdf
  content_type: application/pdf
  size: 456269
  md5: d9e4c2636e6cd6da30fc570a55e65441

## Thumbnail

fileset_id: a13ec252-b3da-48d4-99f6-4d00f21bab1d
filename: KRH2024_p45.pdf