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Table 4 Energy levels of tetragonal bulk Si structures

From: Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon

Basis Number of Number of LUMO CBM
type layers k-pts at Γ (at ΔFCC)
   in k z (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
  1. For details of the calculation parameters, see the ‘Methods’ section.