Last update: April 26, 2004.
InSb (zinc-blende)
Parameters for band calculation of InSb (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 |
InSb (zinc-blende) |
| Spin state |
non-magnetic (NM) |
| PP (In) |
In_ggapbe_us_01.pp |
| PP (Sb) |
Sb_ggapbe_us_01.pp |
Crystal structure of InSb (zinc-blende)
Total energy of InSb (zinc-blende)
Lattice constants, cohesive energy, and bulk modulus
| InSb (zinc-blende)
| PHASE
| Exp.
|
| a0 (A) |
6.639 |
6.479 |
| E0 (eV/InSb) |
5.174 |
- |
| B0 (GPa) |
37.2 |
48.3 |
Total energy of atom (In, Sb)
| In (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-1538.479 |
-1538.737 |
| Ea(s=1/2) (eV/atom) |
-1538.659 |
-1538.898 |
| Sb (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-2190.340 |
-2191.321 |
| Ea(s=3/2) (eV/atom) |
-2191.917 |
-2192.790 |
Band structure and density of states of InSb (zinc-blende)
References
- "Structural and electronic properties of narrow-band-gap semiconductors: InP, InAs, and InSb"
S. Massidda, A. Continenza, A. J. Freeman, T. M. de Pascale, F. Meloni, and M. Serra,
Phys. Rev. B 41, 12079 (1990).
