Surface Mechanical Properties from First Principles

Although the description of bulk mechanics is well established, the modelling of surface mechanical properties still remains a challenging task. Based on electronic structure calculations within the framework of density functional theory, this work presents a systematic treatment of the deformation parallel and normal to the surface. In two case studies, namely the surface excess elasticity of gold and the surface cohesion of copper, the focus lies equally in the prediction of physical properties and the development of novel modelling approaches.