Using DFT calculations, how one can predict the new half metallic materials with higher degree of spin polarization. I want to know the steps which have to be followed in prediction of new materials. I have read some research papers on half metallics, but I don't know the exact procedure to start with.I have done some basic DFT calculations on Si, diamond, Fe and Al.
Please, someone suggest me where and how to start predicting HMF materials.
Thanking you!

  • $\begingroup$ What do you mean by "predict the new half-metallic"? Are you interested in proposing a new atoms organization and verify with it is half-metallic and magnetic? $\endgroup$ – Anibal Bezerra Sep 29 '20 at 18:39
  • $\begingroup$ @Anibal Bezerra, yes, exactly that's what I want do. I have studied Heusler alloys to understand how atomic arrangements can lead to have a gap at fermi level for one of the spin up or spin down electronic DOS. Now, I want to make new structures just to learn how prediction of new material happens. Thanks! $\endgroup$ – Ujjawal M. Sep 30 '20 at 3:11
  • $\begingroup$ I suggest you to take a look at USPEX package. Starting from a list of atoms, it is capable to generate the best structure filtered by a given property. $\endgroup$ – Camps Oct 4 '20 at 3:08
  • $\begingroup$ This paper might be useful $\endgroup$ – Thomas Oct 7 '20 at 6:19

In essential, the semiconducting behaviors in one spin direction and the metal properties in the other spin direction indicates that the material belongs to the family of half-metal materials.

For example, the Cu$_2$FeSnS$_4$ compound is predicted as half-metal by investigating its spin-polarized band structure.

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How to predict new Half Metallic materials with a higher degree of spin polarization?

The prediction of half-metal materials can be studied easily with spin-polarized DFT calculations. The only important thing is that you need to compare the band structure for different spin channels.


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