A new method is proposed for the oxide lattice energy calculation. It is consisted of (1) setting a central and a computation domains in a real lattice, (2) calculation of inter-ionic potential producted by the associated portion of each ion to the ...
A new method is proposed for the oxide lattice energy calculation. It is consisted of (1) setting a central and a computation domains in a real lattice, (2) calculation of inter-ionic potential producted by the associated portion of each ion to the relative domain, and (3) summing up the potential energies. Even with a slight expansion of the domain, the lattice energy converges to the published data. The method is superior than any other reported due to the simple and clear concept and the reduced computing.