How to setup a vacancy in a charged state?

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fhssn1
Posts: 36
Joined: Mon Feb 26, 2018 7:52 pm

How to setup a vacancy in a charged state?

Post by fhssn1 » Tue May 01, 2018 8:33 am

I need to create a vacany in a supercell by removing one of the atoms. But that vacancy needs to be in a charged state. I know I can specify 'charge value' in the input file but that is for the whole cell in general, not specific to the vacancy.

Is there a way to specify a charge for a vacancy (or even a charge for an atomically occupied site) or is the above method the only/sufficient way to go about it?

I've heard of this thing called a 'ghost atom'. Instead of removing an atom from a site, you replace that atom with a "ghost atom" (whatever that means). Is that possible in ABINIT? Thanks.

Boris
Posts: 128
Joined: Tue Feb 16, 2010 10:13 am
Location: France

Re: How to setup a vacancy in a charged state?

Post by Boris » Wed May 02, 2018 9:29 am

I think the charge keyword should do the job. It will indeed charge the whole supercell at the beginning of the calculation but usually the charge ends up being localized near or on the defect
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Boris Dorado
Atomic Energy Commission
France
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