# Fileset

[BTO_HAXPES_SM_published_final.pdf](https://mdr.nims.go.jp/filesets/ccc5920d-e022-4877-b541-8eb3f1fe7704/download)

## Creator

[Takeo Ohsawa](https://orcid.org/0000-0001-7528-8940), [Shigenori Ueda](https://orcid.org/0000-0001-9425-0614), [Takao Shimizu](https://orcid.org/0000-0001-9508-7601), [Naoki Ohashi](https://orcid.org/0000-0002-4011-0031)

## Rights

©2025 American Physical Society[Copyright not evaluated](http://rightsstatements.org/vocab/CNE/1.0/)

## Other metadata

[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)

## Fulltext

Microsoft Word - BTO_HAXPES_SM_published.docx1  Supplemental Material  Changes in the electronic structure of BaTiO3 due to ferroelectric phase transition investigated via polarization-dependent hard x-ray photoemission spectroscopy  Takeo Ohsawa,1 Shigenori Ueda,1,2 Takao Shimizu,1 and N. Ohashi1,3  1 Research Center for Electronic and Optical Materials, National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044, Japan. 2 Synchrotron X-ray Station at SPring-8, National Institute for Materials Science, 1-1 Kouto, Sayo, Hyogo 679-5148, Japan 3 Materials Research Center for Element Strategy, Tokyo Institute of Technology, Yokohama 226-8503, Japan.                2  Table S1  Photoionization cross-sections per electron (σ) for valence orbitals of the Ba, Ti, and O atoms with 6 keV E(H)- and E(V)-x-rays in our experimental geometry. The unit is given in barn.  Element Orbital Cross section (σ) E(H) 6 keV E(V) 6 keV Ba 6s 30.5 0.376 5p 184 16.3 5d 23.0 5.89 Ti 4s 31.2 0.422 4p 0.0767 0.0222 3d 0.365 0.251 O 2s 53.2 1.06 2p 0.353 0.299          3   Figure S1 Temperature dependence of (a) E(H)-VB and (b) E(V)-VB spectra of SrTiO3(001) doped with niobium (Nb:SrTiO3).    4   Figure S2 Wide-range total and projected densities of states of BaTiO3 for cubic (Cub.), tetragonal (Tet.), orthorhombic (Orth.), and rhombohedral (Rhom.) phases. The energy is referred to the valence band maximum (VBM). The bandgap (Eg) for each phase is shown in the inset.  5   Figure S3 Cross-section weighted total and projected densities of states, which are proportional to the photoemission intensity, for (upper) E(H)-VB and (bottom) E(V)-VB spectra in (a,e) cubic (Cub.), (b,f) tetragonal (Tet.), (c,g) orthorhombic (Orth.), and (d,h) rhombohedral (Rhom.) phases, respectively. The energy is referred to the valence band maximum.           6   Figure S4  Zoomed-in simulated and experimental VB spectra in the vicinity of the top of VB using (a) E(H) and (b) E(V) X-rays.