Abstract
Hybrid HF-DFT LCAO approach with B3PW exchange-correlation functional was employed for the calculations of bulk and surface Fe4+ impurities in SrTiO3 for various iron contents. Structural and energetic changes in the host material induced by defect incorporation were particularly addressed. The calculated Jahn-Teller distortion around the iron defects in the bulk were compared with recent experimental EXAFS results. It was found that the iron defects have propensity to segregate to the (001) surface and substantially reduce the basic properties of SrO-terminated surface.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.