Mechanisms of ion migration in ceramic oxides [Elektronische Ressource] / von Mohammad Mazharul Islam

Mechanisms of Ion Migrationin Ceramic OxidesVon der Naturwissenschaftliche Fakult atder Universit at Hannoverzur Erlangung des GradesDoktor der NaturwissenschaftenDr. rer. nat.genehmigte DissertationvonM.Sc. Mohammad Mazharul Islamgeboren am 27.07.1977in Dhaka, Bangladesch2005Referent Priv.-Doz. Dr. T. BredowKorreferent: Prof. Dr. K. JugTag der Promotion: 11.07.2005I would like to express my utmost gratitude to Priv.-Doz. Dr. T. Bredow for his whole-hearted guidance and invaluable help. His encouragement and advice have helped meto complete my thesis successfully.I am grateful to Prof. Dr. K. Jug for giving me an opportunity to work in his researchgroup. I thank him for his fruitful discussion.I am deeply indepted to Prof. C. Minot, Laboratoire de Chimie Theorique, UPMC,Paris, for allowing me to work in his research group, for his proper guidance and kindhospitality, during my stay in Paris.I would like to thank all my colleagues and friends for their help and encouragement.I thank the state of Lower Saxony for granting me the Georg-Christoph-Lichtenbergscholarship.AbstractBulk properties of Li O, B O and Li B O are investigated quantum-chemically. The2 2 3 2 4 7reliability of three density-functional theory (DFT) methods (PWGGA, PWGGA-US and PWGGA-PAW), two DFT-Hartree Fock (HF) hybrid methods (PW1PW andB3LYP) and the semiempirical method MSINDO is examined by comparison of calcu-lated results to available experimental data.