Hi all,

I am trying to calculate the band structure for MnTe. The crystal is ferromagnetic due to the Mn atoms so I am adding this magnetism to the Mn atoms by using the parameters nsppol(=2) and spinat. I have attached my input file for the electron density calculation and band structure calculation.

band.log (2.2 KB)

den.log (3.1 KB)

(Unrelated note, I am surprised that the new forum no longer supports uploading .txt or .in files? The files above are ABINIT .in fules but I had to use .log in order to upload them).

The band structure I obtain shows relatively flat bands where there is a gap and this gap is not between the bands where the direct band gap for MnTe at the Gamma-point for either the spin-up or spin-down case would be expected given the number of valence electrons in my calculation. The gap is also much larger than would be expected with LDA. I have attached an image of the spin-up band structure I obtain, with the valence bands in black and conduction bands in red. I determine the number of valence bands by using: N. of valence electrons/2.

I am new to calculations of magnetic structures and am therefore likely doing something wrong or misunderstanding something. I have no issues calculating the band structure for non-magnetic crystals such as CdTe.

Please let me know if you can help!