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    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*

    • *Contact author: walberbrito@usp.br

    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 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 preedge 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 preedge peak, but our density-functional-theory calculations suggest that oxygen vacancies alone cannot fully account for the observed spectral modifications.

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