Last update: April 26, 2004.
SiO2 (alpha)
Parameters for band calculation of SiO2 (alpha)
|
| Parameters (in atomic units)
|
| Code |
PHASE |
| Exchange-correlation |
GGA-PBE96 |
| Gcut |
5.0 (wf), 15.0 (charge) |
| kmesh |
4 x 4 x 4 |
| Unit cell |
Si3O6 (hexagonal) |
| Spin state |
non-magnetic (NM) |
| PP (Si) |
Si_ggapbe_nc_01.pp |
| PP (O) |
O_ggapbe_us_02.pp |
Crystal structure of SiO2 (alpha)
Total energy of SiO2 (alpha)
Lattice constants, cohesive energy, and bulk modulus
|
| PHASE
| Exp.
|
| a0 (A) |
5.044 |
4.91 |
| c0 (A) |
5.532 |
5.401 |
| c0/a0 |
1.097 |
1.10 |
| E0 (eV/SiO2) |
19.34 |
- |
| B0 (GPa) |
41.48 |
41.1 |
Total energy of atom (Si, O)
| Si (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-101.720 |
-101.811 |
| Ea(s=1) (eV/atom) |
-102.575 |
-102.609 |
| O (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-429.185 |
-429.860 |
| Ea(s=1) (eV/atom) |
-430.863 |
-431.496 |
Density of states of SiO2 (alpha)
References
- "Ab initio calculation of elastic constants of SiO2 stishovite and a-quartz"
Bengt Holm and Rajeev Ahuja, J. Chem. Phys. 111, 2071 (1999).
- "Pressure dependence of the structural properties of a-quartz near the amorphous transition"
James R. Chelikowsky, N. Troullier, Jose Luis Martins, and Hubert E. King Jr., Phys. Rev. B 44, 489 (1991).
