Modeling a metal-oxide interface (Crystal Code)

MgO/Ag and NiO/Ag: two case studies [2,15]
A.M. Ferrari

• Introduction
• MgO/Ag
• The 2D cell
• SCF convergence tools
• smearing
• BROYDEN accelerator
• Hamiltonian
• Adhesion energy
• BSSE
• NiO/Ag
• The 2D cell for the AF1 phase
• The SCF convergence problem
• Hamiltonian
• The magnetic coupling constants
• Bibliography

Figure 1: left panel: side view of a MgO monolayer adsorbed at a Ag(100) surface; right panel: top view of the elementary cell employed in CRYSTAL calculations

Figure 3: Top view of the 2D cell employed to describe a NiO monolayer adsorbed at a Ag(100) surface in its AF1 magnetic arrangement.

http://www.theochem.unito.it/crystal_tuto/mssc2013_cd/tutorials/interfaces/inter_tut.html