ZnSe | Parameters | |||
Zinc Blende (B3) | Method | Lattice Constant a0 (Å) | Modulus B (Gpa) | Pressure Derived B' |
Our work | LDA | 5.589 | 72.091 | 4.667 |
FP-LAPW | GGAwc | 5.655 | 65.89 | 4.36 |
| GGA pbe | 5.75 | 58.338 | 4.079 |
| GGApbe-sol | 5.653 | 65.595 | 4.396 |
| TB-LMTOa | 5.618a | 67.6a | 4.67a |
Other Calculations | FP-LMTOb | 5.666b | 67.32c | - |
| NAOc | 5.666c | 62.45c | 4.05c |
| FP-LAPWd | 5.578d | 71.84d | 4.599d |
|
| 5.54e | 72.44e | 4.02e |
|
| 5.62f | 71.82f | 4.88f |
Experimental |
| 5.667g | 64.7g | 4.77g |
Values |
| 5.667h | 69.3h | - |