Paramagnetic (PM) materials are magnetic-disordered materials. So, while doing calculations, how the spin of constituents is to be aligned? Usually, DFT-based calculations are done for ordered structures. If the spin is constrained to be aligned in an ordered way while doing calculations. Then how we can justify the PM nature of the material by DFT methods?
Saleem Yousuf
You have to make the supercell, and then let assisgn the numbering to the different constituents, preferably the ones which are creators of magnetism.
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