[Wien] symmetry operation for antiferromagnetic calculations LaMnO3

Lyudmila Dobysheva lyu at otf.pti.udm.ru
Thu May 3 13:22:34 CEST 2007


> I try to make the calculations for antiferromagnet LaMnO3.
> If I wish construct A, C and G type of antiferromagnetic states of LaMnO3
> how must this operator look for 62-Pnma?

In order to make antiferromagnetism of a certain structure you have to take a 
ferromagnetic unit cell and to construct from it a cell enlarged in such a 
way that 
1. it contains in addition the atoms with opposite moment;
2. these atoms should be in positions according to your desired type.

I think that you need to draw the desired antiferromagnetic structure, to 
separate and mark in it your initial unit cell (blue) plus additional 
antiferromagnetic atoms (red), and then (I hope?) you'll see the symmetry 
operation that convert your atoms into each other.

Another way (for me more complicated): If you make x symmetry for both 
structures (unit cell and enlarged one), you can compare the sets of symmetry 
operations, and the difference between them should be your goal.

Best regards
Lyudmila Dobysheva
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