Dm. Duffy et al., ATOMISTIC MODELING OF METAL-OXIDE INTERFACES WITH IMAGE INTERACTIONS, Philosophical magazine. A. Physics of condensed matter. Defects and mechanical properties, 67(4), 1993, pp. 865-882
Ag-MgO and Au MgO interfaces in the (100) and (110) orientations have
been modelled using the MIDAS code. Image interactions between the ion
s and the metal and short-range interactions between the metal atoms a
nd ion cores are included. The short-range interactions are calculated
using accurate Hartree-Fock methods. Classical image interactions are
modified by suppressing fluctuations of the induced charge density wh
ich have wavelengths longer than the Fermi wave-vector. This approach
eliminates the singularities which plague classical image models. The
answers agree well with calculations performed using the local-density
approximation (including, unfortunately, the poor prediction of the w
etting angle). The predicted interfacial bonding energy is 0.8 eV (1.8
1 Jm-2).