Formation Energy, Stress, and Relaxations of Low-Index Rhodium Surfaces

Abstract

Ab initio local-density-functional-theory calculations of formation energies, surface stress, and multilayer relaxations are reported for the (111), (100), and (110) surfaces of Rh. The study is performed using ultrasoft pseudopotentials and plane waves in a parallel implementation. Calculated values are in good agreement with previous studies where they exist. In particular, we confirm recent results on surface stress anisotropy of transition metals.