This title appears in the Scientific Report :
2019
Please use the identifier:
http://hdl.handle.net/2128/23229 in citations.
Please use the identifier: http://dx.doi.org/10.3390/cryst9110580 in citations.
Electronic Structure of oxygen deficient SrTiO3 and Sr2TiO4
Electronic Structure of oxygen deficient SrTiO3 and Sr2TiO4
The conductive behavior of the perovskite SrTiO 3 is strongly influenced by the presence of oxygen vacancies in this material, therefore the identification of such defects with spectroscopic methods is of high importance. We use density functional theory to characterize the defect-induced states in...
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Personal Name(s): | Al-Zubi, Ali |
---|---|
Bihlmayer, Gustav (Corresponding author) / Blügel, Stefan | |
Contributing Institute: |
JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 |
Published in: | Crystals, 9 (2019) 11, S. 580 |
Imprint: |
Basel
MDPI
2019
|
DOI: |
10.3390/cryst9110580 |
Document Type: |
Journal Article |
Research Program: |
Magnetic Anisotropy of Metallic Layered Systems and Nanostructures Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.3390/cryst9110580 in citations.
The conductive behavior of the perovskite SrTiO 3 is strongly influenced by the presence of oxygen vacancies in this material, therefore the identification of such defects with spectroscopic methods is of high importance. We use density functional theory to characterize the defect-induced states in SrTiO 3 and Sr 2 TiO 4 . Their signatures at the surface, the visibility for scanning tunneling spectroscopy and locally conductive atomic force microscopy, and the core-level shifts observed on Ti atoms in the vicinity of the defect are studied. In particular, we find that the exact location of the defect state (e.g., in SrO or TiO 2 planes relative to the surface) are decisive for their visibility for scanning-probe methods. Moreover, the usual distinction between Ti 3+ and Ti 2+ species, which can occur near defects or their aggregates, cannot be directly translated in characteristic shifts of the core levels. The width of the defect-induced in-gap states is found to depend critically on the arrangement of the defects. This also has consequences for the spectroscopic signatures observed in so-called resistive switching phenomena |