Abstract
The equations of state of the alkali hydrides LiH, NaH, and KH are calculated as a function of pressure for the B1 (NaCl and B2 (CsCl) structures using the pseudopotential and local-density approximations. Contributions of the lattice vibrations to the free energy are treated in the quasiharmonic approximation. The results are in good agreement with experiment, in particular when the vibrational effects are included.
- Received 6 November 1989
DOI:https://doi.org/10.1103/PhysRevB.41.7883
©1990 American Physical Society