Equation of state and metallization in compressed solid krypton
Abstract
Using the local-density approximation with the augmented-plane-wave method, we have calculated the equation of state (EOS) and the electronic band structures of solid fcc krypton under high pressures and have estimated the metallization pressure to be 316 GPa. Within the Debye approximation with the Debye temperature and the thermodynamic Grüneisen parameter theoretically determined, we have calculated the thermal contribution to the EOS due to the lattice vibrations. The theoretical EOS at T = 300 K is in excellent agreement with experiments at room temperature below 45 GPa. We discuss reasons for the disagreement between the theoretical and experimental EOS found above 48 GPa.
- Publication:
-
Physics Letters A
- Pub Date:
- September 1989
- DOI:
- 10.1016/0375-9601(89)90503-3
- Bibcode:
- 1989PhLA..140..117H