You may want to study Mg-doped GaN as this would be a p-type semiconductor but
you certainly would not want to study antiferromagnetic coupling between Mg2+
ions as Prof. Blaha has pointed out.
However if you were interested in Mg-doped GaN you would probably want a low
level of dopant and hence
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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 the inst-file of Mg, since Mg has two 3s
> electrons.
> I'll appreciated for r
>I want to calculate antiferromagnetic coupling in two Mg-doped GaN. I
> don't know how to design the inst-file of Mg, since Mg has two 3s
> electrons.
Move 1 electron in 3p. What matters is to have a starting configuration
with a moment. If the moment survives the scf-cycle, then you'll
Ignore the warning message, it is only a warning and relevant only for
the initial dstart densities not the scf calculation. Use the 2.09
values. If you increase the Bi, you will have to reduce the Se.
More important is the core density integrals which you can check
(later) in case.outputm (also
Dear Stefaan,
Thanks for the suggestions.
Actually, my questions are related to the basic problems I have faced during
the working of Wien2k. Since I am fairly a new user, I am a bit skeptical of
whatever I am doing and I guess I will get much help from the mailing list.
I want to be absolutely
Dear All,
I am running a calculation for Bi2Se3 and got the overlapping sphere error. By
default, the StructGen set all the RMT to 2.09, for both Bi and Se. The RMT of
Bi resulted in leaking core electrons of ca. 0.023 and I got a warning message.
I then increased the RMT for Bi to 2.3 to get
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