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.
There are two tasks for this video — either chose one of them, or do both. Make a pdf file with your answer, and upload it below.
If your chose this task, then calculate a DOS for non-magnetic bcc-vanadium, and for non-magnetic bcc-Fe. Compare both, and use the Stoner criterium to ‘predict’ the occurrence of magnetism in both
materials. Compare with the common knowledge about these materials.
If your chose this task, then calculate a E(V)-curve for magnetic bcc-Fe and nonmagnetic bcc-Fe. Plot them on the same graph. How does magnetism affect the equilibrium volume? How does magnetism affect the
total energy? Is the ground state of bcc-Fe magnetic or not?