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

Takeo Ohsawa; Shigenori Ueda; Takao Shimizu; Naoki Ohashi

doi:10.1103/physrevb.111.165153

Article Changes in the electronic structure of

{BaTiO}_{3}

due to ferroelectric phase transition investigated via polarization-dependent hard x-ray photoemission spectroscopy

Takeo Ohsawa ; Shigenori Ueda ; Takao Shimizu ; Naoki Ohashi

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Takeo Ohsawa, Shigenori Ueda, Takao Shimizu, Naoki Ohashi. Changes in the electronic structure of

{BaTiO}_{3}

due to ferroelectric phase transition investigated via polarization-dependent hard x-ray photoemission spectroscopy. Physical Review B. 2025, 111 (16), 165153. https://doi.org/10.1103/physrevb.111.165153

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(abstract)

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.

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Keyword: Ferroelectricity, Barium titanate, Hard x-ray photoemission spectroscopy, Ferroelectric phase transition

Date published: 2025-04-25

Publisher: American Physical Society (APS)

Journal:

Physical Review B (ISSN: 24699950) vol. 111 issue. 16 165153

Funding:

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

Manuscript type: Author's version (Accepted manuscript)

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

First published URL: https://doi.org/10.1103/physrevb.111.165153

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Updated at: 2025-05-01 12:30:11 +0900

Published on MDR: 2025-05-01 12:23:07 +0900

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