Calculating surface binding energies in oxide solid solution
Posted: Fri Apr 22, 2016 7:53 am
Dear all,
This is a general question about calculating the binding energies of intermediates on oxide surfaces. Suppose I have an oxide ABO3 and I want to calculate the binding energies on the (001) surface, then that is straightforward. But what if I have substituted the B atoms by a fraction B', say 1/16 and I want to see the effect of this substitution on the binding energies. What is the best strategy to do so? Do I move the dopant to different sites and see how the binding energy changes? What if I have 2/16, 3/16, 4/16, etc atoms, the possibilities become very large. How is this done normally?
Many thanks...
This is a general question about calculating the binding energies of intermediates on oxide surfaces. Suppose I have an oxide ABO3 and I want to calculate the binding energies on the (001) surface, then that is straightforward. But what if I have substituted the B atoms by a fraction B', say 1/16 and I want to see the effect of this substitution on the binding energies. What is the best strategy to do so? Do I move the dopant to different sites and see how the binding energy changes? What if I have 2/16, 3/16, 4/16, etc atoms, the possibilities become very large. How is this done normally?
Many thanks...