Atomistic simulations are performed for the (222)MgO/Cu interface by local density functional theory (LDFT) methods, within the planewave-pseudopotential representation, and by molecular dynamics and statics. The electronic spectra obtained with LDFT calculations show a localized interface state within the bulk MgO gap, at 0.5 eV below the Fermi energy. Adhesive energy calculations, as a function of interface spacing and translations parallel to the interface, are employed to devise an interatomic potential suitable for large-scale atomistic simulation. The interface structure, obtained with molecular dynamics (and statics) calculations based on the resultant potential, exhibits a misfit dislocation network with trigonal symmetry, and no standoff dislocations
