SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 18: Transport in Materials: Metals, Alloys and Oxides

MM 18.5: Vortrag

Dienstag, 28. März 2023, 12:30–12:45, SCH A 118

Theoretical studies on the oxygen migration through crystalline strontium titanate — •Carmen Fuchs¹ and Timo Jacob^1,2,3 — ¹Ulm University, Institute of Electrochemistry, D-89069 Ulm — ²Helmholtz-Institute-Ulm (HIU), D-89081 Ulm — ³Karlsruhe Institute of Technology (KIT), D-76131 Karlsruhe

Transition metal oxides with perovskite structure (ABO3) display a range of complex physical phenomena of condensed matter physics, including superconductivity, ferroelectricity, and magnetism. Strontium titanate, SrTiO3 (STO), is the archetypical and most frequently studied representative of perovskite materials. By changing the stoichiometry, major changes in several important properties can be induced including blue light emission,[1] local conductivity,[2] and electron doping.[3] The relationship between the structure and the diffusion behavior of defects in SrTiO3 is studied via DFT calculations using the plane-augmented wave method and the PBE exchange-correlation functional with and without Hubbard U correction. The obtained defect formation energy and activation barriers for oxygen migration through Frenkel- and Schottky-like defects within the crystalline STO structure are discussed and summarized. [1] D. Kan et al, Nat. Mater. 4 (2005), 816-819. [2] K. Szot, W. Speier, G. Bihlmayer, R. Waser, Nat. Mater. 5 (2006), 312-320. [3] A.F. Santander-Syro et al, Nature 469 (2011), 189-193.