Here I would like to share my experience on a spin dependent DFT calculation. I have used the bench mark material for spintronics, which is BiFeO3. Bismuth ferrite is a well know multi functional material. Today We will check the weak ferromagnetic property it. Basically, Ferromagnetism rise from the iron site. We assume that all the iron atom in the unitcell aligned towards the applied (magnetic) field. Have a look the bellow figure.
It may looks simple as like above figure.
The BiFeO3 belongs to R3C space group. I did not break the symmetry to maintain the Ferromagnetism. Have a look on the bellow Figure for DOS and Band structure.
To know more about the interaction read the following research articles.
Ref
1. Jena, S., Bhattacharya, S., & Datta, S. (2022). Signature of half-metallicity in BiFeO3: A DFT study. Computational Materials Science, 204, 111107.
2. Thamizharasan, G., Eithiraj, R. D., Enhtuwshin, E., Kim, S. J., Sahu, N. K., Nayak, A. K., & Han, H. (2020). Computational and Experimental Study on Electronic Band Structure of Bismuth Ferrite: A Promising Visible Light Photocatalyst. 세라미스트, 23, 350-357.
3. H'Linh, H. M., Aguilar, E. M., García, J. A., Ariño, J. R., Mestres, L., Alemany, P., ... & Herrera, O. R. (2019). Theoretical justification of stable ferromagnetism in ferroelectric BiFeO3 by first-principles. Computational Materials Science, 164, 66-73.
