Mousam Charan Sahu Sir,

I think it will help you,

Article Ferroelectric polarization induced memristive behavior in bi...

Dear Dr Mousam Charan Sahu, in addition to the interesting previous answer, please look at the following review paper *.

In fig 12 the atomic positions and lattice parameters for BiFeO3 are given.

The two configurations are explained in *: the rhombohedral distorted perovskite cell and the hexagonal cell.

* Pyatakov, A. P., & Zvezdin, A. K. (2012). Magnetoelectric and multiferroic media. Physics-Uspekhi, 55(6), 557–581. DOI: 10.3367/UFNe.0182.201206b.0593

Article Magnetoelectric and multiferroic media

Dear Mousam Charan Sahu ,

The LDA is well-known to result in band structures that do not meet the experimental results, despite already using Hubbard U correction. As long as you can explain the electronic structure and density of states, it would be OK.

Best regards,

S. Muhammady

Dear all..

Hope you doing well !!

Thank you for your suggestion and responses.

I have calculated the band structure using LDA+U but the band lines are not matching with the previously reported band structures.

Note :- 1. The rhombohedral R3c symmetry is well maintained

2. I have considered the same k-path(F-Gamma-Z-L-F) as in the literatures

Please suggest how to resolve the issue and what may be the possible reason.

Thanks in advance.

Dear Mousam Charan Sahu,

There might be many possible reasons that your result does not exactly match with that of the previous calculations. For instance, there might be any parameters that do not appear in the reference, which are not exactly the same as yours.

Personally, I do not really care that my band lines In the band structures would be slightly different. I usually care more about the bandgap, the position of a state at a certain k-point, etc.. I do not even really mind that my bandgap would be different from that of the other calculations since there might different hindered parameters in theirs.

As long as you are sure that you have properly treated your input(s) and "yes, based on my parameters, that is it", I think it is OK to present and, of course, compare (bandgap, orbital state positions from the density of states, etc.) with the previous experimental and calculation results.

Good luck!

S. Muhammady

Dear Shibghatullah Muhammady,

Thanx for your comprehensive answer. I shall surely consider your response.

You are welcome