The space group of a system with and without SOC.

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hszhao.cn@gmail.com
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The space group of a system with and without SOC.

#1 Post by hszhao.cn@gmail.com » Fri Apr 01, 2022 7:32 am

Suppose I use a system with and without non-collinear magnetism (SOC) for the DFT calculations. In the final result of DFT, is there any definite relationship between the space groups they belong to?

According to my understanding, the 1651 magnetic space groups is by far the most detailed classification of crystallographic group theory. When the magnetism is not considered in the calculation, the normal 230 space groups are used to determine the symmetry, while in the case of non-collinear magnetism (SOC), the final space group of the system will belong to one of the 1651 magnetic space groups. And furthermore, the ultimate magnetic space group will be derived from the same space group of the system without SOC.

This is just my guess and preliminary understanding. If there is any mistake, any criticism and correction will be appreciated.

Regards,
HZ

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