We present detailed calculations using the total energy pseudopotential method of relaxed amorphous structures at various densities formed metastably in silicon and carbon. These calculations show a number of interesting features: fivefold coordination of atoms in silicon but not in carbon, bond lengths in carbon increased at reduced volume, with the opposite trend in silicon, and three-center orbitals in carbon. Also, the energy is nearly independent of volume in carbon, suggesting that properties of amorphous carbon will depend strongly on the growth process.
|Number of pages||4|
|Journal||Physical review B: Condensed matter and materials physics|
|Publication status||Published - 1 Jun 1997|
- REVERSE MONTE-CARLO
- ABINITIO MOLECULAR-DYNAMICS