[Pw_forum] Antiferromagnetic configurations for A0.75B0.25C

[bamidele ibrahim]

Dear All, I am trying to construct an antiferromagnetic structure using a binary semiconductor with inclusion of a transition metal with this stoichiometry A0.75B0.25C. Where AC is the binary semiconductor and B is the transition metal as  it was discussed in this article  http://dx.doi.org/10.1016/j.matchemphys.2015.07.010. Here, a (1x1x1) eight atoms supercell was constructed which translate to 3 atoms of A and 1 atom of B with 4 atoms of C with the following positions;
 B   0.00  0.00  0.00
A   0.00  0.50  0.50
A   0.50  0.00  0.50
A   0.50  0.50  0.00
C   0.25  0.25  0.25
C  -0.25 -0.25  0.25
C  -0.25  0.25 -0.25
C   0.25 -0.25 -0.25


Now, the question is if B takes positive  magnetization value, then which one of A and B will takes the negative magnetization value. 

I will appreciate an elaborate explanation on this.
ThanksIbrahim  
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| Study of the Zn0.75M0.25Te (M = Fe, Co, Ni) diluted mag...Highlights • Ab initio calculations has been performed for Zn0.75M0.25Te (M = Fe, Co, Ni) alloys. • Equilibrium lattice constants were calculated for all three allo... |
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| Study of the Zn0.75M0.25Te (M = Fe, Co, Ni) diluted mag...Highlights • Ab initio calculations has been performed for Zn0.75M0.25Te (M = Fe, Co, Ni) alloys. • Equilibrium lattice constants were calculated for all three allo... |
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