[DFTB-Plus-User] Defect + magnetism

[toufik esssakhri]

Dear all,


I am performing spin polarized calculations to analyze defect on some 2D materials.

- Plotted DOS didn’t show any defect level. In contrast band.out file indicates the presence of three defect levels!

- DFT calculations show that the magnetism in 2D materials can be tuned via the defect and we can see the presence

of some states in the gap. In contrast to DFT, DFTB+ density of states show no magnetism.


How can I proceed to have results comparable to DFT investigations?


Your suggestions will be helpful.

Many thanks

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