Last update: April 26, 2004.
ZnSe (zinc-blende)
Parameters for band calculation of ZnSe (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 |
ZnSe (zinc-blende) |
| Spin state |
non-magnetic (NM) |
| PP (Zn) |
Zn_ggapbe_us_01.pp |
| PP (Se) |
Se_ggapbe_nc_01.pp |
Crystal structure of ZnSe (zinc-blende)
Total energy of ZnSe (zinc-blende)
Lattice constants, cohesive energy, and bulk modulus
| ZnSe (zinc-blende)
| PHASE
| Exp.
|
| a0 (A) |
5.765 |
5.6676 |
| E0 (eV/ZnSe) |
5.152 |
4.38 |
| B0 (GPa) |
56.3 |
62.5 |
Total energies of atom (Zn, Se)
| Zn (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-1711.634 |
-1712.465 |
| Se (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-253.379 |
-253.545 |
| Ea(s=1) (eV/atom) |
-254.189 |
-254.316 |
Band structure and density of states of ZnSe (zinc-blende)
References
- "Structural and electronic properties of bulk ZnSe"
A. Continenza, S. Massidda, and A. J. Freeman, Phys. Rev. B 38, 12996 (1988).
- "Ab initio calculation of the electronic, structural, and dynamical properties of Zn-based semiconductors"
B. K. Agrawal, P. S. Yasav, and S. Agrawal, Phys. Rev. B 50, 14881 (1994).
- "Role of d electrons in the zinc-blende semiconductors ZnS, ZnSe, and ZnTe"
G.-D. Lee, M. H. Lee, and J. Ihm, Phys. Rev. B 52, 1459 (1995).
