Abstract
We have calculated crystal structures and electronic properties of Xe-H compounds under high pressures using first-principles density functional theory calculations and ab-initio random structure searching. We present results for the equation of state, Xe-Xe separations, and the electronic charge transfer between the Xe and H atoms. Our results are broadly consistent with experimental results by M. Somayazulu et al. [Nature Chem. 2, 50 (2010)]. We have in addition calculated the metallization pressure within the approximation, finding it to be around 250 GPa, which is close to the maximum pressure reached in the experiment.
- Received 8 June 2011
DOI:https://doi.org/10.1103/PhysRevB.84.092101
©2011 American Physical Society