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

Abstract

O Pd (a) (b)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 YBa 2 Cu 3 O 7 and a normal metal, in order to quantify the intrinsic interface charge transfer into the superconductor. Moreover, we study the internal interfaces in a V 6 O 13 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 .

Electronic structure of spin-chain compounds: common features

“…By this model system, we identify the electronic states at the Fermi level and study intrachain nearest and next-nearest neighbour interactions in the framework of a tight binding model. As we account for the decisive structural ingredients, we obtain, as far as we know for the first time, realistic insights into the electronic structure of the CuO 2 chains in spin-chain compounds.Our first principles band structure calculations for the full Sr 14 Cu 24 O 41 unit cell are based on the scalar-relativistic augmented spherical wave (ASW) method [24], which has proven to be suitable for dealing with unit cells comprising a large number of atomic sites [25,26,27]. As structural input we apply the crystallographical data due to a recent structural refinement by Gotoh et al [2].…”

“…Our first principles band structure calculations for the full Sr 14 Cu 24 O 41 unit cell are based on the scalar-relativistic augmented spherical wave (ASW) method [24], which has proven to be suitable for dealing with unit cells comprising a large number of atomic sites [25,26,27]. As structural input we apply the crystallographical data due to a recent structural refinement by Gotoh et al [2].…”