Property | Computational | Experimental Value | |
---|---|---|---|
Present Work | Others | ||
Lattice constant (a.u) | 12.263 | 12.24 [2] 12.216 [1] |
12.255 [30] (at R.T) 12.184 (at 0 K) |
Cohesive energy (eV/atom) | -3.144 | -2.8 [5] -3.723 [1] |
-3.14 [27] |
Valence band width (eV) | 11.87 | 10.6 [5] | ----- |
Direct band gap (eV) | 1.76 | 2.6 [5] | 0.0 [31] |
Conduction band width (eV) | 5.2 | ------ | ----- |
Hybridization state | s1.37 p2.63 | ----- | ---- |