Last update: January 26, 2005.
HgTe (zinc-blende)
Parameters for band calculation of HgTe (zinc-blende)
|
| Parameters (in atomic units)
|
| Code |
PHASE |
| Exchange-correlation |
GGA-PBE96 |
| Gcut |
6.0 (wf), 15.0 (charge) |
| kmesh |
10 x 10 x 10 |
| Unit cell |
HgTe (zinc-blende) |
| Spin state |
non-magnetic (NM) |
| PP (Hg) |
Hg_ggapbe_us_01.pp |
| PP (Te) |
Te_ggapbe_us_01.pp |
Crystal structure of HgTe (zinc-blende)
Total energy of HgTe (zinc-blende)
Lattice constants, cohesive energy, and bulk modulus
| HgTe (zinc-blende)
| PHASE
| Exp.
|
| a0 (A) |
6.665 |
6.461 |
| E0 (eV/HgTe) |
2.955 |
3.22 |
| B0 (GPa) |
35.1 |
47.6 |
Total energies of atom (Hg, Te)
| Hg (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-1145.155 |
-1145.200 |
| Te (atom)
| PHASE
| CIAO
|
| Ea(s=0) (eV/atom) |
-2570.012 |
-2570.280 |
| Ea(s=1) (eV/atom) |
-2570.698 |
-2570.924 |
Band structure of HgTe (zinc-blende)
References
- "Total-energy study of the equation of state of HgTe and HgSe"
Z. W. Lu, David Singh, and Henry Krakauer, Phys. Rev. B 39, 10154 (1989).
