We explore the energetics and migration of neutral hydrogen in (Formula presented) using ab initio density-functional calculations. From static minimizations (Formula presented) we have calculated the formation energy and the adiabatic potential-energy surface of hydrogen in bulk (Formula presented) Using our (Formula presented) results, we employ classical transition state theory to derive the temperature dependent diffusivity: (Formula presented) This result is in good agreement with our molecular-dynamic simulations at (Formula presented) and agrees reasonably with recent experiments.
|Original language||English (US)|
|Number of pages||4|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 2000|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics