Scalars, Vectors and Tensors Evolving from Slabs to Bulk

When a slab includes an increasing number of layers, some of its properties evolve naturally toward the corresponding ones of the bulk. In other cases, however, this correspondence must be established, as is the case, for example, of the elastic constants involving the lattice parameter orthogonal to the basal plane in the bulk, which in the latter is not defined. Other properties as the first and second hyperpolarizabilities, of the piezoelectricity and elastic tensors, in both the electronic and ionic contributions, are also included in the present work. In all cases, the corresponding property in the bulk is identified. The good agreement between the slab and bulk results documents the convergence of the former with the number of layers. It represents also an important check of the numerical accuracy of the CRYSTAL code in computing this large set of properties.