[Pw_forum] Band Offsets too large

[Mostafa Youssef]

Dear Dae Kwang Jun


In addition for each bulk calculation one needs to calculate the bulk average electrostatic potential.  Then for each compound you refer its EVBM to the electrostatic potential calculated in  its bulk (not yet the interface).  Only then you can use the interface electrostatic potential according too:

EVBM_offset =  EVBM_AlAs   -  EVBM_GaAs +  del_V_interface_AlAS/GaAS

where EVBM_AlAs is referred to bulk V_AlAs and EVBM_GaAs is referred to bulk V_GaAs.


Regards,
Mostafa
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