Abstract
The frequencies of the transverse N-point phonons in Nb and Mo have been calculated using the first-principles frozen-phonon method. The ordering of the modes is reversed in these metals in agreement with experiment. Similar calculations for the L and N-point phonons in the high-temperature bcc phase of Zr agree with recent measurements, while the results for the phonon of Zr indicate an instability toward the formation of the hcp phase.
- Received 2 January 1985
DOI:https://doi.org/10.1103/PhysRevB.31.6775
©1985 American Physical Society