• Accepted Paper

Temperature and oxygen-vacancy modulation of the electronic structure of BaBiO3: An x-ray absorption spectroscopy and first-principles study

Alexandre Henriques, Mariana S. L. Lima, Christian D. Hinostroza, David M. N. Oliveira, Valentina Martelli, and Walber H. Brito

Phys. Rev. B - Accepted 11 September, 2026

DOI: https://doi.org/10.1103/czmg-f16d

Abstract

In this work we investigate how the low-energy unoccupied electronic structure of bulk BaBiO3 is modulated by temperature and oxygen vacancies. Using oxygen K-edge X-ray absorption spectroscopy (XAS), we find a sizable temperature dependence of the measured spectra, with an important modification of the pre-edge peak line-shape, which might be associated with the coupling between the excited electron and the anharmonic lattice dynamics of BaBiO3. Thermal treatment significantly affects the spectral profile, particularly by suppressing the pre-edge peak, but our density functional theory calculations suggest that oxygen vacancies alone cannot fully account for the observed spectral modifications.

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