Last update: April 26, 2004.
ZnS (zinc-blende)
Parameters for band calculation of ZnS (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 |
ZnS (zinc-blende) |
| Spin state |
non-magnetic (NM) |
| PP (Zn) |
Zn_ggapbe_us_01.pp |
| PP (S) |
S_ggapbe_nc_01.pp |
Crystal structure of ZnS (zinc-blende)
Total energy of ZnS (zinc-blende)
Lattice constants, cohesive energy, and bulk modulus
| ZnS (zinc-blende)
| PHASE
| Exp.
|
| a0 (A) |
5.461 |
5.4041 |
| E0 (eV/ZnS) |
5.919 |
6.33 |
| B0 (GPa) |
69.7 |
76.9 |
Total energies of atom (Zn, S)
| Zn (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-1711.634 |
-1712.465 |
| S (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-274.099 |
-274.236 |
| Ea(s=1) (eV/atom) |
-274.997 |
-275.096 |
Band structure and density of states of ZnS (zinc-blende)
References
- "Electronic structure of ZnS, ZnSe, ZnTe, and their pseudobinary alloys"
James E. Bernard and Alex Zunger, Phys. Rev. B 36, 3199 (1987).
- "Pseudopotential plane-wave calculations for ZnS"
Jose Luis Martins, N. Troullier, and S.-H. Wei, Phys. Rev. B 43, 2213 (1991).
- "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).
- "Ab initio pseudopotential study of the structural phase transformations of ZnS under high pressure"
Amjad Nazzal and A. Qteish, Phys. Rev. B 53, 8262 (1996).
