Electronic structure calculations for inhomogeneous systems: Interfaces,surfaces, and nanocontacts

The article gives an introduction into the application of density functional theory (DFT) to inhomogeneous systems. To begin with, we describe the interplay of specific materials at interfaces, resulting in structure relaxation and modifications of the chemical bonding. We address interfaces between YBa₂Cu₃O₇ and a normal metal, in order to quantify the intrinsic interface charge transfer into the superconductor. Moreover, we study the internal interfaces in a V₆O₁₃ battery cathode and the effects of ion incorporation during the charging and discharging process. The second part of the article deals with the influence of surfaces on the nearby electronic states. Here, we investigate a LaAlO₃/SrTiO₃ heterostructure in a thin film geometry. We particularly explain the experimental dependence of the electronic states at the heterointerface on the surface layer thickness. Afterwards, surface relaxations are studied for both the clean Ge(001) surface and for self‐assembled Pt nanowires on Ge(001). In the third part, we turn to atomic and molecular contacts. We compare the properties of prototypical Al nanocontact geometries, aiming at insight into the chemical bonding and the occupation of the atomic orbitals. Finally, the local electronic structure of a benzene‐1,4‐dithiol molecule between two Au electrodes is discussed as an example for a molecular bridge.