question about monopole correcton

Vasp transition state theory tools

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weiyidan
Posts: 52
Joined: Thu Mar 02, 2017 8:01 am

question about monopole correcton

Post by weiyidan »

Dear professor,
I am a student from China. Can I ask you a question?
I am doing a interface of semiconductor and insulator. Can the monopole be used to correct the interaction in interfaces, as i saw you used it to calculate silicon? Or must the dipole be used when the interface is calculated?

Thanks for your attention.
weiyidan
Posts: 52
Joined: Thu Mar 02, 2017 8:01 am

Re: question about monopole correcton

Post by weiyidan »

by thoroughly studying, i find fnv correction may be more useful
graeme
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Re: question about monopole correcton

Post by graeme »

I guess that monopole correction would be the background screening that is applied if you have a charged system. You can't avoid this for periodic calculations in vasp. And yes, for slabs, the dipole correction is appropriate.
weiyidan
Posts: 52
Joined: Thu Mar 02, 2017 8:01 am

Re: question about monopole correcton

Post by weiyidan »

Dear professor,
I agree with you. However, i find the formation energy cannot converge to a ideal value, if the system are not cubic such as gallium oxide ,and charged with more than three electrons by 66% monopole correction (Lany‘s method). Is there anything wrong?
Yidan Wei
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