Abstract
We explore the competition and coupling of vibrational and electronic contributions to the heat capacity of Al and at temperatures below 50 K, combining experimental calorimetry with highly converged finite-temperature density functional theory calculations. We find that semilocal exchange-correlation functionals accurately describe the rich feature set observed for these temperatures, including electron-phonon coupling. Using different representations of the heat capacity, we are therefore able to identify and explain deviations from the Debye behavior in the low-temperature limit and in the temperature regime 30–50 K as well as the reduction of these features due to the addition of Sc.
- Received 7 January 2017
DOI:https://doi.org/10.1103/PhysRevB.95.094307
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.
Published by the American Physical Society