Comparison of atomistic simulations and pseudopotential calculations of the MgO{100}/Ag{100} and MgO{110}/Ag{110} interfaces

Both first principles pseudopotential calculations and atomistic simulation s have been employed to study the MgO{100}/Ag{100} and MgO{110}/Ag{110} int erfaces. For both interfaces the most stable structure was determined to be where the Ag atoms are situated above the O2- ion. The binding energy for the {110} interface is approximately three times greater than for the {100} interface. The relative binding energies for the two interfaces is reflect ed in the Ag to O2- distance and the electron distortion on the Ag atom. Th e binding energies have been determined with the local density approximatio n and generalized gradient approximation GGA to the exchange-correlation en ergy. The binding energies calculated using an atomistic simulation model a re similar to the GGA results. However, the calculation of short-range pote ntials using the electron gas method is an oversimplification. (C) 1999 Ame rican Institute of Physics. [S0021-9606(99)70416-2].