Calculating The Surface Formation Energy of A Crystalline Solid
In the ab initio calculations, formation energy of the crystalline solid, such as titanium (IV) oxide or magnesium oxide, can be obtained from the following equation:
where corresponds to the energy of the thin film of crystalline oxide, calculated from first principles, n stands for a number of atomic layers forming a model of the surface, while k is the number of repetitive units in a direction normal to the surface. A is the area of the primitive surface unit cell and the is the energy per atomic layer in three-dimensional system.
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