Table 4

Energy levels of tetragonal bulk Si structures
Basis Number of Number of LUMO CBM
type layers k-pts at Γ (at ΔFCC)
in kz (eV) (eV)
PW 4 12 0.7517
(VASP) 8 6 0.7517
16 3 0.6506
32 2 0.6170
40 1 0.6179
64 1 0.6137
80 1 0.6107 0.6102
DZP 40 1 0.6218
(SIESTA) 60 1 0.6194
80 1 0.6154
120 1 0.6145
160 1 0.6151 0.6145
SZP 40 1 0.8392
(SIESTA) 60 1 0.8349
80 1 0.8315
120 1 0.8311
160 1 0.8315
200 1 0.8310 0.8309

For details of the calculation parameters, see the ‘Methods’ section.

Drumm et al.

Drumm et al. Nanoscale Research Letters 2013 8:111   doi:10.1186/1556-276X-8-111

Open Data