# Changes in the electronic structure of <math>  <msub>    <mi>BaTiO</mi>    <mn>3</mn>  </msub></math> due to ferroelectric phase transition investigated via polarization-dependent hard x-ray photoemission spectroscopy

https://mdr.nims.go.jp/datasets/d123e8db-873a-4974-aee5-67b54909109e

## File

- [BTO_HAXPES_published.pdf](https://mdr.nims.go.jp/filesets/0cdfbbee-709d-4474-825c-76718213588b/download) ([Detail](https://mdr.nims.go.jp/filesets/0cdfbbee-709d-4474-825c-76718213588b.md))
- [BTO_HAXPES_SM_published_final.pdf](https://mdr.nims.go.jp/filesets/ccc5920d-e022-4877-b541-8eb3f1fe7704/download) ([Detail](https://mdr.nims.go.jp/filesets/ccc5920d-e022-4877-b541-8eb3f1fe7704.md))

## Id

d123e8db-873a-4974-aee5-67b54909109e

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-04-30T07:47:38.766394Z

## Updated at

2025-05-01T03:30:11.797168Z

## Published at

2025-05-01T03:23:07.094963Z

## Doi

https://doi.org/10.48505/nims.5458

## First published url

https://doi.org/10.1103/physrevb.111.165153

## Date published

2025-04-25

## Recorded date published

2025-4

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: "Changes in the electronic structure of \n<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>BaTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>\n
    due to ferroelectric phase transition investigated via polarization-dependent
    hard x-ray photoemission spectroscopy"
  title_type: original
  lang: en

## Description

- description: This study explored the changes in the electronic structure due to
    ferroelectric phase transition behavior of BaTiO3. The temperature variations
    in the electronic structure of a ferroelectric BaTiO3 crystal were investigated
    via hard x-ray photoemission spectroscopy (HAXPES) using linearly polarized x
    rays and density functional theory calculations. The observed valence band HAXPES
    spectra exhibited distinct temperature-dependent shapes owing to the crystalline
    phase transitions from a high-temperature paraelectric cubic phase to low-temperature
    ferroelectric phases with tetragonal, orthorhombic, and rhombohedral symmetries.
    The changes in the valence band spectra agreed with the simulated HAXPES spectra
    derived from the projected densities of states in the crystalline phases multiplied
    by the photoionization cross sections. This result suggests that the ferroelectric
    mechanism in BaTiO3 is of the displacive type, which involves structural phase
    transformations.
  description_type: abstract
  lang: und

## Creator

- name: Takeo Ohsawa
  role: author
  orcid: https://orcid.org/0000-0001-7528-8940
- name: Shigenori Ueda
  role: author
  orcid: https://orcid.org/0000-0001-9425-0614
- name: Takao Shimizu
  role: author
  orcid: https://orcid.org/0000-0001-9508-7601
- name: Naoki Ohashi
  role: author
  orcid: https://orcid.org/0000-0002-4011-0031

## Contact agent



## Publisher

organization: American Physical Society (APS)

## Managing organization



## Keyword

- subject: Ferroelectricity
  schema: not_defined
- subject: Barium titanate
  schema: not_defined
- subject: Hard x-ray photoemission spectroscopy
  schema: not_defined
- subject: Ferroelectric phase transition
  schema: not_defined

## Rights

- description: "©2025 American Physical Society"
  identifier: http://rightsstatements.org/vocab/CNE/1.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Physical Review B
  issn: '24699950'
  volume: '111'
  issue: '16'
  article_number: '165153'

## Conference



## Related item



## Funding

- funder_name: Hiroshima University
- identifier: 2014B4604
  funder_name: National Institute for Materials Science
- identifier: 2019A4602
  funder_name: National Institute for Materials Science
- identifier: 2019B4603
  funder_name: National Institute for Materials Science
- identifier: JPMXP1122683430
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMXP0112101001
  funder_name: Tokodai Institute for Element Strategy
- identifier: 2015A4603
  funder_name: National Institute for Materials Science
- identifier: 2015B4604
  funder_name: National Institute for Materials Science
- identifier: 2016B4603
  funder_name: National Institute for Materials Science

## 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: 0cdfbbee-709d-4474-825c-76718213588b
  filename: BTO_HAXPES_published.pdf
  content_type: application/pdf
  size: 3056047
  md5: e70703e197dd3009c9a633edbca5aafb
- id: ccc5920d-e022-4877-b541-8eb3f1fe7704
  filename: BTO_HAXPES_SM_published_final.pdf
  content_type: application/pdf
  size: 353495
  md5: 056035175d495f4cf3b5dda1339e2a09

## Thumbnail

fileset_id: 0cdfbbee-709d-4474-825c-76718213588b
filename: BTO_HAXPES_published.pdf