Cleavage Energy of TiN
The purpose of this study is the computation of the cleavage energy of a material, i.e. the energy
required to split a material into two parts. This could be a bulk material, a grain boundary, or an
interface. To this end, one needs to compute the total energy of the bulk solid and the material
with a free surface.
The highest degree of error cancellation is achieved, when the energy for bulk TiN is computed with the full supercell using the same computational parameters as in the slab calculations rather than with the primitive cell of TiN. This is done by performing a single point energy calculation of the full cell.
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