Messages

46

General Questions and Answers / Re: band structure under electric field with LCAO basis

« on: August 12, 2017, 01:21 »

Thanks Jess.

Then, 'solvent_dielectric_constant' is for material?
For example, if I have MoS2, then, I need to set  dielectric constant of MoS2 to 'solvent_dielectric_constant'?

And if I use plane wave basis set instead of LCAO, I found that I cannot modify variable 'solvent_dielectric_constant'.
Then, default dielectric constant 1 is used if I use plane wave basis set?

One more question is if I want to do device simulation to get IV in monolayer MoS2 MOSFET, how do I set the dielectric constant for monolayer MoS2?
Device characteristic should be affected by dielectric constant of channel material MoS2.

jiwon

47

General Questions and Answers / band structure under electric field with LCAO basis

« on: August 11, 2017, 01:22 »

Hi,

I have a question about band structure calculation under electric field.
Basically, I am trying to do the same thing shown in tutorial below
http://quantumwise.com/applications/item/512-opening-a-band-gap-in-silicene-and-bilayer-graphene-with-an-electric-field

I am trying the same approach to other material with LCAO basis, not with EH parameters.
What I found is that band gap does not change much with LCAO basis and it is highly affected by the number for variable 'solvent_dielectric_constant'.

Does anyone know if band gap calculation under electric field with LCAO basis is possible in ATK?
And anyone can explain me how to set up 'solvent_dielectric_constant' for band structure under e-field with LCAO?

Thanks.
jiwon