Dear users and developers,
I have a question about transferability of U value computed with HP code.
I have two materials, lets call them "A" and "B". "B" contains Mn atoms, so I calculated U self-consistently using HP code (U calculation - relax with U - U calculation - relax with U until U is converged within 0.01 eV). Without "U" band gap of material "B" is 2.6 eV, with U - 4.7 eV. Material "A" does not have transition metal atoms, so I used plain DFT for this. Bandgap for "A" is ~4.6 eV.
Now I study "A"-"B" superlattices - layers of "A" material alternating with layers of "B" material. What I found that band gap with and without U correction I calculated before is almost the same - ~2.6 eV.
Now I'm curious to know why there is no difference in band gap in those two calculations. Is it possible that I have to calculate U correction for this new material - "A/B" superlattice?
Thanks,
Sergey
Physics Department,
USF
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