Dear all, I built a periodic supercell (no vacuum along z) with ASE, containing YBCO and STO slabs with identical terminations (and identical vaccum) on top and bottom (symmetric slabs) along (001) direction. Furthermore, the lattice parameter of the substrate (for the lattice mismatch) was imposed on the interface area. After relaxing the structure, I perform an scf calculation to determine the energy of the interface (all details on the calculation are in the attached file). I compute energies E_A (slab A, symmetric), E_B (slab B, symmetric), and E_AB (full supercell ). Now, I want to determine the adhesion work for this interface (with these terminations). If you look at the structure of the supercell, in the attached input file that dispatches the interface, you only see one interface. The cell therefore contains two equivalent interfaces (A|B and B|A) by PBC. My question: to report the adhesion work per unit area for a *single* interface, should I use: W = (E_A + E_B - E_AB) / (2*A) (i.e. divide by 2 because there are two equivalent interfaces in the cell)? or not? 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)
bao_alo2_scf.in
Description: bao_alo2_scf.in
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