Electronic structure studies and method development for complex materials

• Main Author: Östlin, Andreas
• Format: Others
• Language: English
• Published: KTH, Tillämpad materialfysik 2013
• Subjects: electronic structure theory; transition metals; method development
• Online Access: http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-118467; http://nbn-resolving.de/urn:isbn:978-91-7501-646-7

Over the years electronic structure theory has proven to be a powerful method with which one can probe the behaviour of materials, making it possible to predict properties that are difficult to measure experimentally. The numerical tools needed for these methods are always in need of development, since the desire to calculate more complex materials pushes this field forward. This thesis contains work on both this implementational and developmental aspects. In the first part we investigate the structural properties of the 6d transition metals using the exact muffin-tin orbitals method. It is found that these elements behave similarly to their lighter counterparts, except for a few deviations. In these cases we argue that it is relativistic effects that cause this anomalous behaviour. In the second part we assess the Padé approximant, which is used in several methods where one wants to include many-body effects into the electronic structure. We point out difficulties that can occur when using this approximant, and propose and evaluate methods for their solution. === <p>QC 20130219</p>