Ab initioForce-Constant Method for Phonon Dispersions in Alkali Metals
- 6 March 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 74 (10), 1791-1794
- https://doi.org/10.1103/physrevlett.74.1791
Abstract
The force-constant matrix and the phonon dispersion curves are calculated for metals (Li, Na, K) by the fully self-consistent direct ab initio supercell approach based on the local-density approximation and on norm-conserving pseudopotentials. Apart from a constant scale factor for each material there is a very good agreement between theoretical and experimental data for the dispersion curves.Keywords
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