Temperature and oxygen-vacancy modulation of the electronic structure of : An x-ray absorption spectroscopy and first-principles study
Phys. Rev. B 114, 225109 – Published 5 October, 2026
DOI: https://doi.org/10.1103/czmg-f16d
Abstract
In this work we investigate how the low-energy unoccupied electronic structure of bulk is modulated by temperature and oxygen vacancies. Using oxygen -edge x-ray absorption spectroscopy (XAS), we find a sizable temperature dependence of the measured spectra, with an important modification of the preedge peak line shape, which might be associated with the coupling between the excited electron and the anharmonic lattice dynamics of . Thermal treatment significantly affects the spectral profile, particularly by suppressing the preedge peak, but our density-functional-theory calculations suggest that oxygen vacancies alone cannot fully account for the observed spectral modifications.