Finite-temperature effects on the x-ray absorption spectra of crystalline alumina from first principles
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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-05-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0146033 |