Last update: April 26, 2004.
GaAs (zinc-blende)
Parameters for band calculation of GaAs (zinc-blende)
|
| Parameters (in atomic units)
|
| Code |
PHASE |
| Exchange-correlation |
GGA-PBE96 |
| Gcut |
5.0 (wf), 15.0 (charge) |
| kmesh |
8 x 8 x 8 |
| Unit cell |
GaAs (zinc-blende) |
| Spin state |
non-magnetic (NM) |
| PP (Ga) |
Ga_ggapbe_us_01.pp |
| PP (As) |
As_ggapbe_nc_01.pp |
Crystal structure of GaAs (zinc-blende)
Total energy of GaAs (zinc-blende)
Lattice constants, cohesive energy, and bulk modulus
| GaAs (zinc-blende)
| PHASE
| Exp.
|
| a0 (A) |
5.750 |
5.653 |
| E0 (eV/GaAs) |
6.22 |
6.7 |
| B0 (GPa) |
62.44 |
75 |
Total energy of atom (Ga, As)
| Ga (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-2110.751 |
-2110.887 |
| Ea(s=1/2) (eV/atom) |
-2110.956 |
-2111.074 |
| As (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-167.113 |
-167.279 |
| Ea(s=3/2) (eV/atom) |
-168.982 |
-169.054 |
Band structure and density of states of GaAs (zinc-blende)
References
- "Relativistic and core-relaxation effects on the energy bands of gallium
arsenide and germanium"
G. B. Bachelet and N. E. Christensen, Phys. Rev.
B 31, 879 (1985).
- "Structural and electronic properties of bulk GaAs, bulk AlAs, and the (GaAs)(AlAs)
superlattice"
B. I. Min, S. Massidda, and A. J. Freeman, Phys. Rev. B 38,
1970 (1988).
