[Re:01] How to calculate AFM state (not DLM states)

Posted on : December 28, 2020 (Mon) 14:06:50

by root

It seems that you are trying to calculate AF bcc TiO2 (and not an lmd state). I am wondering if such TiO2 actually exists. Anyway, in this case you have to construct the crystal structure so as to realize AF magnetic structure. For example, if you are considering G-type AF (i.e. Q=(1,1,1)), the best way is take the rhombohedral Bravia lattice (specify try or rho instead of fcc). In this case up/down lair stack along (111) direction (in the cubic frame). Or, if it is A-type or C-type, simple tetragonal lattice system (not fcc) is adequate. In those cases, the system can have tow magnetic sub lattices that can represent AF magnetic structures.

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