Middle-range-energy structures in Ti L 2 , 3 − edge x-ray absorption spectra of titanium oxides
Abstract
The Ti L 2,3 -edge x-ray absorption spectra of various titanium oxides, including perovskite SrTiO 3 , rutile and anatase TiO 2 , and ilmenite CoTiO 3 , 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.
Related
- Benchmark of First-Principles Titanium K-Edge X-Ray Absorption Spectral Simulations on Titanium-containing Oxides
- Optical absorption spectra from the GW-Bethe-Salpeter framework for thousands of atoms
- Probing multi-state dark matter via optical absorption lines in DESI spectra
- Systematically Constructing QM regions for Calculating QM/MM Absorption Spectra
- Absorption and scattering spectra of massive scalar waves in charged regular black hole spacetimes
BibTeX
@article{imada2026middlerangeenergy,
title = {{Middle-range-energy structures in Ti L 2 , 3 − edge x-ray absorption spectra of titanium oxides}},
author = {Saki Imada and Yves Joly and Frank M F de Groot},
journal = {Physical Review Research},
year = {2026},
month = sep,
doi = {10.1103/36kd-rnvd},
url = {https://hal.science/hal-05770724v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Middle-range-energy structures in Ti L 2 , 3 − edge x-ray absorption spectra of titanium oxides
AU - Saki Imada
AU - Yves Joly
AU - Frank M F de Groot
PY - 2026
DA - 2026/09/29
JO - Physical Review Research
DO - 10.1103/36kd-rnvd
UR - https://hal.science/hal-05770724v1
AB - The Ti L 2,3 -edge x-ray absorption spectra of various titanium oxides, including perovskite SrTiO 3 , rutile and anatase TiO 2 , and ilmenite CoTiO 3 , 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.
SN - 2643-1564
SN - 2643-1564
ER -