Abstract
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 …
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