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Abstract:
Ab-initio calculations of electronic structure have two aims: besides predicting properties of possibly yet unknown materials, it is an intuitive understanding of physical mechanisms which govern these properties. One way to achieve this understanding is to monitor how specific quantities (typically magnetic moments) depend on parameters such as bond lengths, coordination numbers, or spin-orbit coupling strength. We will illustrate this approach by comparing properties of free and supported Fe clusters, by comparing magnetism of free Fe and Rh clusters, by investigating the role of spin-orbit coupling in Co-Pt systems, and by identifying the role of the Madelung potential in the disordered FePt alloy.