Abstract
Within the harmonic approximation and adiabatic approximation, the expressions of atomic force constants have been derived. Phonon dispersion curves along four major symmetry directions and four off-symmetry directions have been simulated for alkaline-earth metals Ca, Sr and the rare-earth metal Yb by combining the modified analytic embedded atom method with the theory of lattice dynamics. The simulated phonon dispersion curves for the fcc metals Ca, Sr and Yb along four major symmetry directions have been compared to the corresponding experimental data. The results show that the simulated results are general consistent with available experimental results, with a maximum deviation of approximately 14 %. The simulated phonon frequencies of the fcc metals Ca, Sr and Yb lay a significant foundation for guiding and judging relative experiment results, especially for the phonon dispersion relation along off-symmetry directions.
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Acknowledgements
The authors would like to acknowledge the National Natural Science Foundation of China (grant no. 61078057) for providing financial support to this research.
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Zhang, XJ., Chen, CL. Phonon Dispersion in the Fcc Metals Ca, Sr and Yb. J Low Temp Phys 169, 40–50 (2012). https://doi.org/10.1007/s10909-012-0636-1
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DOI: https://doi.org/10.1007/s10909-012-0636-1