Surface energies of hcp metals using equivalent crystal theory

Abstract

Abstract The equivalent crystal theory method of Smith et al. [Phys. Rev. B 44 (1991) 6444] originally formulated for fcc and bcc metals, and semiconductors, is here extended to hcp metals and applied to calculate surface energies. The (0 0 1) surface energies obtained for 22 hcp metals are in good agreement with the results of both experiment and ab initio calculations.