We develop model interaction potentials for elemental selenium based on ab initio molecular simulations and cluster expansion theory. Our potentials are used in classical Monte Carlo simulations to characterize the structure of selenium glass.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jun 1 2005|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics