Surface energy calculation of hcp metals using the analytical equivalent crystal theory

We have used the newly formulated analytical equivalent crystal theory method which is a modification of the ECT method to calculate the surface energies for the (001) surface of 20 hcp metals. Our calculated AECT surface energies show excellent agreement with the ECT. The data may be used as a consistent starting point for models of surface science phenomena. The accuracy of the surface energy results is established from a comparison with other theoretical results and experiment.

► We calculated the surface energies for the (001) surface of twenty hcp metals. ► Lambert's function is employed to speed up root finding procedure for calculating surface energy. ► Obtained results agree well with first-principles calculations and experimental results.