[QE-users] Interface calculations

[Pietro Davide Delugas]

Hello,
I think it should work; just keep in mind that the STO interface relaxes a lot, and it is quite influential on how and how much a possible 2DEG can localise at the interface, so leave enough room for that (e.g., 5- 6 STO  layers)
Pietro

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of michele de angelis <michele.deangelis.01 at alumni.uniroma2.eu>
Sent: Tuesday, June 30, 2026 17:26
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] Interface calculations

Dear all,
I built a periodic supercell (no vacuum along z) with ASE, containing YBCO and STO (or LAO) slabs with identical terminations (and identical vaccum) on top and bottom (symmetric but not stoichiometric ) along 001 and 100 of YBCO and STO (or LAO). Furthermore, the lattice parameter of the substrate (for the lattice mismatch) was imposed on the interface area for the 001, while for the 100, three times the lattice parameter of the substrate was imposed on the interface area.
If you look at the supercell structures for the two crystallographic directions, in the attached input files, you see that in one case there are 96 atoms (001 structure) and in the other 186 atoms (100 structure). The slabs that make up the interface for the two directions converge with the number of layers. I was wondering to decrease the computational cost for relaxation and scf calculations for the interface with 186 atoms, for the 100 direction, can I block the central layers of the two materials? In case, how many layers? How much would be the mistake in doing so? For the other structure with direction (001), I have already performed all the calculations.
Thank you in advance for your support.
 Best regards,

Michele De Angelis
PhD student, Dept. of Chemical Sciences and Technologies, Univesity of Rome Tor Vergata (Italy)

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