Point defects in transition metal oxides and their relation to transport properties
Seungwu Han
Department of Physics and Division of Nano Sciences, Ewha Womans University
Point defects such as anion and cation vacancies in transition metal oxides play a vital role in determining electronic and optical properties. In this presentation, we present our recent first-principles results on point defects in SrTiO3, NiO, and TiO2, and discuss how they can be related to the electronic properties observed in various experiments. We consider anion and cation vacancies as well as interstitials and discuss when the localized trap states appear. The energetics and electronic structures of defect clustering is also discussed. We will compare results between LDA and LDA+U approaches.