Finite Temperature Effects on the X-ray Absorption Spectra of Crystalline Aluminas from First Principles

Abstract

By including phonon-assisted transitions within plane-wave DFT methods for calculating the X-ray absorption spectrum (XAS) we obtain the Al K-edge XAS at 300 K for two Al$_2$O$_3$ phases. The 300 K XAS reproduces the pre-edge peak for $\alpha$-Al$_2$O$_3$, which is not visible at the static-lattice level of approximation. The 300 K XAS for $\gamma$-Al$_2$O$_3$ correctly describes 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 a basis for future applications, as the method is generalizable to any atom and edge.