Abstract
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.
Original language | English |
---|---|
Pages (from-to) | 14059-14062 |
Number of pages | 4 |
Journal | Physical review B |
Volume | 55 |
Issue number | 21 |
Publication status | Published - 1 Jun 1997 |
Keywords / Materials (for Non-textual outputs)
- REVERSE MONTE-CARLO
- ABINITIO MOLECULAR-DYNAMICS
- NEUTRON-SCATTERING
- SEMICONDUCTORS
- DENSITY
- PSEUDOPOTENTIALS
- SIMULATION
- STATE