Work

Middle-range-energy structures in Ti L 2 , 3 − edge x-ray absorption spectra of titanium oxides

Year: 2026

Type: article

Abstract: The Ti L 2 , 3 − edge x-ray absorption spectra of various titanium oxides, including perovskite SrTi O 3 , rutile and anatase Ti O 2 , and ilmenite CoTi O 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 calculations, and we propose this energy-range analysis as a new method for studying local atomic geometry, free of parameters describing multielectron effects.

Source: Physical Review Research

DOI: 10.1103/36kd-rnvd

Authors: Saki Imada, Yves Joly, Frank M. F. de Groot