Magnetism — another useful engineering property of a material. It can have two origins: spin magnetism and orbital magnetism. Both can be predicted from DFT.

We start with spin magnetism. You will learn how the Stoner criterium allows you to predict whether or not a given crystal will display spin magnetism. And you will learn how to predict the same from straightforward DFT calculations.


The orbital motion of electrons is the other source of magnetism in materials. You will understand the physical basis of orbital magnetism, and you’ll know how to determine the orbital magnetic moment of free atoms. It is perfectly possible to compute orbital moments in crystals by DFT as well, but this is a slightly advanced topic that we will not touch now.


It is not sufficient to state that a crystal is ‘magnetic’. The type of magnetic order has to be specified too. We’ll examine a few of the typical situations.


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