Nanomaterials have been classified into inter- and intra-nanomaterials, but recent research projects focus on single molecules, like polymeric side chains or atomic monolayers. In these nano-dimensions the manufacturing becomes expensive and even characterization is a challenge. Hence, simulations are necessary to understand and optimize the properties of ceramic materials in terms of powder shape, crystals or at interfaces. The ab-initio calculations need no adjusting parameters and calculate the electron wave function in the potential of the atom core. The calculations presented in this overview paper are performed with the DvXa method focussing on three examples and show how these calculations of the electronic structure can be used for improving the ceramic processing. The first example considers how the electronic band structure of nanoparticles changes as a function of the particle size. The second example considers the substitution of atoms in an electro-ceramic material. The last example shows, how the organic macromolecule Eosin on top of a crystalline ZnO surface is bonded, which is important to increase the efficiency of solar cells or photo-catalytic reactions.

Keywords: Nano-size effect, Pyrochlore structure, Conductivity, DvXa calculation, Interface structure