Dear All
I am working with A2BB'O6 type material. They are magnetic. Suppose it has Fm-3m space group then I can easily build Ferro/Ferri-magnetic structure by setting B & B' spin direction up/ddown.
Now the problem when I go for Antiferro set up. When I change direction of a B/B', all B/B' directions were changed.
Then I make it P1. Here I can chage spins layer by layer but when I search symmetry it take P4/mmm.
Should it will be ok to calculate propeties with chaged space group and report the result by calling initial spacegroup?
Or it is Phase transition?
In many materials the room temperature structure is different than low temp.
Waiting for experts explanation.
I am working with A2BB'O6 type material. They are magnetic. Suppose it has Fm-3m space group then I can easily build Ferro/Ferri-magnetic structure by setting B & B' spin direction up/ddown.
Now the problem when I go for Antiferro set up. When I change direction of a B/B', all B/B' directions were changed.
Then I make it P1. Here I can chage spins layer by layer but when I search symmetry it take P4/mmm.
Should it will be ok to calculate propeties with chaged space group and report the result by calling initial spacegroup?
Or it is Phase transition?
In many materials the room temperature structure is different than low temp.
Waiting for experts explanation.
