All-electron GW calculations for perovskite transition-metal oxides [Elektronische Ressource] / Andreas Gierlich

All-ElectronGW Calculations forPerovskite Transition-Metal OxidesVon der Fakultät für Mathematik, Informatik undNaturwissenschaften der RWTH Aachen University zurErlangung des akademischen Grades eines Doktors derNaturwissenschaften genehmigte Dissertationvorgelegt vonDipl.-Phys. Andreas GierlichausBonn, DeutschlandBerichter: Univ.-Prof. Dr.rer.nat. Stefan BlügelUniv.-Prof. Dr.rer.nat. Arno SchindlmayrTag der mündlichen Prüfung: 29.07.2011Diese Dissertation ist auf den Internetseiten derHochschulbibliothek online verfügbar.Was einmal gedacht wurde,kann nicht wieder zurückgenommen werden.Die Physiker, F. DürrenmattABSTRACTEver since the middle of the 1920s, when compounds from the perovskite struc-ture family played a key role in the groundbreaking work of Goldschmidt onmaterial synthesis, perovskite transition-metal oxides (TMOs) have repeatedlystimulated new activities in fundamental research as well as in the developmentof new technical applications. Thus, many perovskite TMOs, for example theferroelectrics BaTiO and PbTiO , have become an integral part of present-day3 3technologies. Intriguing properties of other perovskite TMOs such as ferromag-netic LaMnO or the high-κ dielectric BaZrO and their potential use in future3+δ 3applications are currently investigated.