Band structure of Fe2O3 (hematite, mp-19770)

In “Material Details” Magnetic Ordering is stated as AFM. I found from literature that low-temperature ground state for hematite is also AFM.
But using VASP input files I obtained FM ordering. I suspect that band structure plot on Materials Project site is also for FM-ordering. Is it so? Can somebody clarify it, please?

Hi @ged,

That’s correct. As of Jan 2021, band structures can be assumed to be calculated in a FM ordering, even if we’ve calculated different magnetic orderings. This is because the magnetic ordering prediction are relatively new (only ~5000 materials so far) whereas the band structure calculations are older.

One day, funding + time dependent :slight_smile:, we hope to also have the band structures for the non-FM orderings too.



Thank you for clarification!

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