The present work gives an overview of the authors work in the field of electronic structure calculations. The main objective is to show how electronic structure methods in particular density functional theory (DFT) can be used for the description and interpretation of experimental results in order to enhance our understanding of physical and chemical properties of materials. The recently found superconductor MgB2 is an example where the electronic structure was the key to our understanding of the surprising properties of this material. The experimental confirmation of the predicted electronic structure from first principles calculations was very important for the acceptance of earlier theoretical suggestions. Molecular crystals build from magnetic clusters containing a few transition metal ions and organic ligands show fascinating magnetic properties at the nanoscale. DFT allows for the investigation of magnetic ordering and magnetic anisotropy energies. The magnetic anisotropy which results mainly from the spin-orbit coupling determines many of the properties which make the single molecule magnets interesting.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa.de:swb:105-4440476 |
| Date | 11 July 2009 |
| Creators | Kortus, Jens |
| Contributors | TU Bergakademie Freiberg, Chemie und Physik, Prof. Dr. rer. nat. habil. Jochen Monecke, Prof. Dr. rer. nat. Ole K. Andersen, Prof. Dr. rer. nat. habil. Gotthard Seifert |
| Publisher | Technische Universitaet Bergakademie Freiberg Universitaetsbibliothek "Georgius Agricola" |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | doc-type:doctoralThesis |
| Format | application/pdf |
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