Finite-temperature effects on the x-ray absorption spectra of crystalline alumina from first principles

A. F. Harper, B. Monserrat, A. J. Morris*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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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.
Original languageEnglish
Article number055015
JournalAIP Advances
Volume13
Issue number5
DOIs
Publication statusPublished - 12 May 2023

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