@article{48de518e7de54201b22026d500291143,
title = "Finite-temperature effects on the x-ray absorption spectra of crystalline alumina from first principles",
abstract = "By including phonon-assisted transitions within plane-wave density functional theory methods for calculating the x-ray absorption spectrum (XAS), we obtain the Al K-edge XAS at 300 K for two crystalline Al2O3 phases. The 300 K XAS reproduces the pre-edge peak for α-Al2O3, which is not visible at the static lattice level of approximation. Configurations from Monte Carlo sampling of the γ-Al2O3 phase space at the 300 K XAS correctly describe two out of the three experimental peaks. We show that the second peak arises from 1s to mixed s-p transitions and is absent in the 0 K XAS. This letter serves as an insight into the electronic origins of the characteristic peaks in the Al K-edge XAS for alumina crystals.",
author = "Harper, {A. F.} and B. Monserrat and Morris, {A. J.}",
year = "2023",
month = may,
day = "12",
doi = "10.1063/5.0146033",
language = "English",
volume = "13",
journal = "AIP Advances",
issn = "2158-3226",
publisher = "American Institute of Physics",
number = "5",
}