[Pw_forum] About the coupling of atoms with the vacancy

[stefano de gironcoli]

On 16/11/2015 17:48, Pankaj Sahota wrote:
> Hello everybody,
> Can anybody explain me what the nature of coupling of an atom’s moment with the nearby vacancy means? To decide the nature of interaction between two atoms, we need to have the presence of charge, but in case of vacancy, how can we say whether, the interaction is ferro or antiferromagnetic?

i don't know the detail of your system but can imagine that if the 
vacancy localizes some electronic state around its location and the 
system is magnetic then the the question of whether the coupling with 
the surrounding atoms is ferro or antiferro can make sense.

stefano

>
> Thanks in advance
> Pankaj
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