[Pw_forum] Band Offsets too large

[Dae Kwang Jun]

Dear Mostafa Youssef,

Thank you for your reply. I am not sure whether I understand what it is
meant by "where EVBM_AlAs is referred to bulk V_AlAs and EVBM_GaAs is
referred to bulk V_GaAs."
I am assuming that the complete formula is either

(1)
EVBM_offset = (EVBM_AlAs - bulk V_AlAs) - (EVMB_GaAs - bulk V_GaAs) +
del_V_interface_AlAs/GaAs

or

(2)
EVBM_offset = (EVBM_AlAs + bulk V_AlAs) - (EVMB_GaAs + bulk V_GaAs) +
del_V_interface_AlAs/GaAs

Also, I am assuming that bulk V_AlAs and bulk V_GaAs are obtained in the
same way as it is for the electrostatic potential for the interface and
that their values are positive. Could you elaborate?

Sincerely,

Dae Kwang Jun



On Thu, Jun 30, 2016 at 6:56 PM, Mostafa Youssef <myoussef at mit.edu> wrote:

> 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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