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Middle-range-energy structures in Ti L2,3−edge x-ray absorption spectra of titanium oxides

Saki Imada1,*, Yves Joly2, and Frank M. F. de Groot3

  • *Contact author: saki_imada@kit.ac.jp
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Phys. Rev. Research 8, 033377 – Published 29 September, 2026

DOI: https://doi.org/10.1103/36kd-rnvd

Abstract

The Ti L2,3−edge x-ray absorption spectra of various titanium oxides, including perovskite SrTiO3, rutile and anatase TiO2, and ilmenite CoTiO3, are analyzed with particular attention to the energy range beyond the near-edge/charge-transfer region and up to the oxygen K edge. We found that the spectral structure varies among materials and can be described using density functional theory without including the multielectron effects indispensable for describing near-edge and charge-transfer structures. We term the structures in this energy range the middle-range-energy structure and show that the distinct features are determined by the local atomic geometry around the target Ti atoms and, essentially, by the partial density of states of those atoms. Here, we demonstrate how to extract information from middle-range-energy structures by comparing them with ab initio calculations, and we propose this energy-range analysis as a new method for studying local atomic geometry, free of parameters describing multielectron effects.

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Phys. Rev. Research 8, 033377– Published 29 September, 2026
  • Received 13 July 2026
  • Accepted 5 September 2026
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