In the deformation of solids, surface energy can be treated as the "energy required to create one unit of surface area", and is a function of the difference between the total energies of the system before and after the deformation:
Calculation of surface energy from first principles (for example, density functional theory) is an alternative approach to measurement. Surface energy is estimated from the following variables: width of the d-band, the number of valence d-electrons, and the coordination number of atoms at the surface and in the bulk of the solid.