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The number of all the spin up and spin down atoms must be equal in the antiferromagnetic configuration? If I have a structure including 9 atoms what should I do?

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    $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Commented Feb 27, 2023 at 21:04
  • $\begingroup$ Please improve the title of this question. Also, why did you add the Quantum ESPRESSO tag? Please give us more details! Since you don't seem to have a Stack Exchange (SE) account on any other SE sites, I wonder how you found this site and why you chose to ask here? $\endgroup$ Commented Feb 27, 2023 at 21:05
  • $\begingroup$ I'm working about QE. There are some problems about how to use tot_magnetization and starting_magnetizatoion parameters in spin polarization calculation in QE or what are the differences of them. I saw this site on the web while searching the solutions. I think the site is very useful and instructive. $\endgroup$
    – alv
    Commented Mar 1, 2023 at 17:51
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    $\begingroup$ @alv I didn't see your comment because you didn't ping me with the @ symbol (like I pinged you just now). I think Phil saved this question from getting closed! $\endgroup$ Commented Mar 2, 2023 at 1:20
  • $\begingroup$ @NikeDattani Yes, Phil answsered my question. Thank you. Also, that's my question. "I'm working about QE. There are some problems about how to use tot_magnetization and starting_magnetizatoion parameters in spin polarization calculation in QE or what are the differences of them. I saw this site on the web while searching the solutions. I think the site is very useful and instructive." $\endgroup$
    – alv
    Commented Mar 11, 2023 at 18:10

1 Answer 1

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In a perfect antiferromagnetic (AFM) system, the number of up and down electrons is equal, not necessarily the atoms themselves. Having said that, simple AFM materials typically have only one "magnetic" species, so it is usually the case that their atomic magnetic moments have the same magnitude, and there are the same number of "up" and "down" atomic moments. Note that there are usually atoms of other chemical species in the material which are non-magnetic.

You don't say what your material is, so it's difficult to give a precise answer. Atoms which have atomic magnetic moments are usually open $d-$ or $f-$shell elements, and I would usually expect a material including them to also include other, non-magnetic atoms. You say that there are 9 atoms in the simulation cell, but are they all expected to have magnetic moments? Are the magnetic moments the same between all the "magnetic atoms"?

Another important aspect is whether the 9 atom cell is the magnetic unit cell, or merely the structural unit cell. Simple AFM materials typically have magnetic unit cells which are twice as large as the structural cell; for example, NiO has a rocksalt atomic structure, but the Ni atoms' magnetic moments are antiferromagnetically ordered, so you cannot model NiO correctly with a primitive or conventional rocksalt structural cell. See:

How to Model Antiferromagnetic NiO p-type semiconductor?

for a discussion on exactly this point. The O atoms in NiO have essentially no atomic magnetic moment.

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