He/she may like to study a possible AF coupling between
the 2p holes of two N?
What a nonsense!
You probably want to dope with Mn, not Mg
Mg will never be magnetic.
zhchwsd schrieb:
Dear,
I want to calculate antiferromagnetic coupling in two Mg-doped GaN. I
don't know how to design
At present you have two options:
Increase the Bi sphere, but at the same time REDUCE the Se sphere, so
that there is no overlap.
Reduce the core-valence separation from -6 to -7 or so (check, which
state produces the core leakage).
Don't ignore a leakage of 0.023 electrons/atom.
PS: In the
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