Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
110 (1999), S. 8090-8097
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Both first principles pseudopotential calculations and atomistic simulations have been employed to study the MgO{100}/Ag{100} and MgO{110}/Ag{110} interfaces. 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 reflected in the Ag to O2− distance and the electron distortion on the Ag atom. The binding energies have been determined with the local density approximation and generalized gradient approximation GGA to the exchange-correlation energy. The binding energies calculated using an atomistic simulation model are similar to the GGA results. However, the calculation of short-range potentials using the electron gas method is an oversimplification. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.478711
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