Abstract
Using a first-principles approach based on density-functional theory, we find that a large tetragonal strain can be induced in by application of a negative hydrostatic pressure. The structural parameters and the dielectric and dynamical properties are found to change abruptly near a crossover pressure, displaying a “kinky” behavior suggestive of proximity to a phase transition. Analogous calculations for show that the same effect is also present there, but at much higher negative pressure. We investigate this unexpected behavior of and discuss an interpretation involving a phenomenological description in terms of a reduced set of relevant degrees of freedom.
- Received 7 June 2003
DOI:https://doi.org/10.1103/PhysRevB.68.144105
©2003 American Physical Society