The relaxed atomic structure of a model ceramic/metal interface, (222)MgO/C
u, is simulated, including lattice: constant mismatch, using first principl
es local-density functional Cheery plane wave pseudopotential methods. The
399-atom computational unit. cell contains 36 O and 49 Cu atoms, per layer
in accordance with the 7/6 ratio of MgO to Cu lattice constants. The atomic
layers on both sides of the interface warp to optimize the local bonding.
The interface: adhesive energy is calculated. The interface electronic stru
cture is found to vary appreciably with the local environment.