[QE-users] U correction, transferability

[Iurii TIMROV]

Dear Sergey,


To add to Stefano's reply, I guess you might be interested to check this paper:

Appl. Sci. 2021, 11(5), 2395; https://doi.org/10.3390/app11052395

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Stefano de Gironcoli <degironc at sissa.it>
Sent: Monday, May 10, 2021 9:52:01 AM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] U correction, transferability


Dear Sergey,

       if you calculate the projected DOS you can see which atoms are involved in the states at the edges of the Valence and Conduction Bands. moreover you can see which angular momenta are participating into the frontier states...

      this should tell you what's going on. whether the states involved are not affected by the U part of the Hamiltonian or some more tricky cancellation is happening

     HTH

stefano



On 10/05/21 00:35, Sergey Lisenkov wrote:
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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