Table 1.
Primitive unit cell volume (Vpc) and static energy (Epc), Crystallographic unit cell volume (Vcc) and lattice parameter (apc) resulting from the geometry optimization results of zinc-blende and rock-salt ZnS polymorphs. Underlined values are related to the equilibrium geometry.
| Zinc-blende ZnS |
Rock-salt ZnS |
||||||||
|---|---|---|---|---|---|---|---|---|---|
| P (Gpa) | Vpc(Å3) | Epc(Ha) | Vcc(Å3) | acc(Å) | P (Gpa) | Vpc(Å3) | Epc(Ha) | Vcc(Å3) | acc(Å) |
| 21.30 | 35.080 | −2.177214945324E+03 | 140.321 | 5.197 | 25.65 | 29.042 | −2.177192422262E+03 | 116.170 | 4.879 |
| 16.23 | 36.377 | −2.177220509835E+03 | 145.506 | 5.260 | 19.48 | 30.116 | −2.177197962616E+03 | 120.462 | 4.939 |
| 11.81 | 37.704 | −2.177224760714E+03 | 150.818 | 5.323 | 14.14 | 31.215 | −2.177202180969E+03 | 124.860 | 4.998 |
| 7.95 | 39.064 | −2.177227823064E+03 | 156.257 | 5.386 | 9.51 | 32.341 | −2.177205213821E+03 | 129.362 | 5.058 |
| 4.59 | 40.456 | −2.177229808849E+03 | 161.825 | 5.449 | 5.51 | 33.493 | −2.177207182795E+03 | 133.972 | 5.117 |
| 1.67 | 41.881 | −2.177230818510E+03 | 167.524 | 5.513 | 2.07 | 34.672 | −2.177208195666E+03 | 138.691 | 5.176 |
| 0.05 | 42.781 | −2.177230994348E+03 | 171.123 | 5.552 | 0.18 | 35.418 | −2.177208385989E+03 | 141.670 | 5.213 |
| −0.87 | 43.339 | −2.177230942467E+03 | 173.355 | 5.576 | −0.90 | 35.880 | −2.177208348407E+03 | 143.518 | 5.236 |
| −3.06 | 44.830 | −2.177230262298E+03 | 179.320 | 5.639 | −3.44 | 37.114 | −2.177207726602E+03 | 148.457 | 5.295 |
| −4.95 | 46.355 | −2.177228851914E+03 | 185.421 | 5.702 | −5.61 | 38.377 | −2.177206406104E+03 | 153.507 | 5.354 |
| −6.57 | 47.915 | −2.177226778287E+03 | 191.658 | 5.766 | −7.46 | 39.668 | −2.177204454375E+03 | 158.671 | 5.414 |