Carrier doping in VASP

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Carrier doping in VASP

Postby c@chakravarty » Thu Jul 26, 2018 12:56 pm

Dear all,
I want to calculate the effect of carrier (electron and hole) doping on the band structure of a 1D metal-organic framework. From vasp manual, I found that NELECT tag should be introduced in the INCAR file.
1. I would like to know whether any other additional flag should be introduced or not?
2. How can I calculate the carrier concentration?

I am looking forward to your answer.

Thanks in advance

with best regards
C Chakravarty
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Re: Carrier doping in VASP

Postby admin » Fri Jul 27, 2018 9:33 am

if the cell is cubic, you can also include dipol corrections to improve convergence (LDIPOL)
the carrier concentration is obtained from the number of carriers per supercell, ie. you have to
vary the size of your supercell to obtain different carrier concentrations
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Re: Carrier doping in VASP

Postby c@chakravarty » Sat Jul 28, 2018 11:27 am

Thank you for prompt reply.
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Re: Carrier doping in VASP

Postby shash » Mon Jul 30, 2018 10:20 pm

admin wrote:if the cell is cubic, you can also include dipol corrections to improve convergence (LDIPOL)
the carrier concentration is obtained from the number of carriers per supercell, ie. you have to
vary the size of your supercell to obtain different carrier concentrations


Hi.
On a related note, I had a question regarding how I could change the number of carriers using a constrained DFT implementation in VASP? I realized that NELECT may not be as physical as constrained DFT.
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