[QE-users] Spin-polarized calculation for hematite/2D material heterostructure

[Yushi Cheng]

Dear QE users and developers,
I am currently working on a heterostructure system composed of hematite (α-Fe₂O₃) and a two-dimensional material, such as MoS₂. I would like to calculate several electronic and optical properties, including the band gap, PDOS, band alignment, planar-averaged electrostatic potential, and optical properties.
Since hematite is an antiferromagnetic transition-metal oxide, I am wondering whether I should perform spin-polarized calculations for this system. In other words, should I include magnetic moments on the Fe atoms when calculating these properties?
Any suggestions or references to relevant examples would be greatly appreciated.
Best regards,
Yushi Cheng
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