see manual -->
"This controls the amount of charge in the unit cell beyond that required to maintain neu- trality. It can be set positive or negative depending on whether electron or hole doping is required."
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Within codes which use periodic boundary conditions, it is not possible to add a single electron to the system. with or without a supercell, you will always be adding infinite amount of charge to the systems as a whole.
Within a periodic boundary condition code possitive background is always added. So this is the default option. You cannot solve a charged system.
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I have another question: I am studying Si and I want to add an electron to my system with a fixed spin, but I also would like to add it in a specific valley state (1 of the 6 conduction band minima). Is it possible to do this??
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can anybody please tell how to do doping...i want to see the effect of doping in graphene
Dear Abhinav,
you can try the tag
"chgexs"
see manual -->
"This controls the amount of charge in the unit cell beyond that required to maintain neu- trality. It can be set positive or negative depending on whether electron or hole doping is required."
Is there a way to add a single electron?
chgexs
1.0
1.0 adds a single electron in every unit cell.. I wanted to add one electron to the system. I think the only way may be to use supercells..
Also, is it possible to neutralize the system with a uniform positive background (jellium)?
Within codes which use periodic boundary conditions, it is not possible to add a single electron to the system. with or without a supercell, you will always be adding infinite amount of charge to the systems as a whole.
Within a periodic boundary condition code possitive background is always added. So this is the default option. You cannot solve a charged system.
Thanks so much!! This really helps!
I have another question: I am studying Si and I want to add an electron to my system with a fixed spin, but I also would like to add it in a specific valley state (1 of the 6 conduction band minima). Is it possible to do this??