Journal article
Octahedral and Tetrahedral Coordination Influences the Ordering of Oxygen Vacancy Channels in SrCoO2.5 and SrFeO2.5 Thin Films
Chemistry of materials, v 36(24), pp 11814-11821
24 Dec 2024
Abstract
In this study, we explore how the orientation of oxygen vacancy channels (OVCs) in SrFeO2.5 and SrCoO2.5 thin films is influenced by the metal-oxygen bonds in their octahedral and tetrahedral coordination environments. Using density-functional theory (DFT) calculations, we found that energy changes due to applied strain are driven primarily by the octahedral Fe-O bonds in SrFeO2.5, leading to a strain-induced transition between perpendicular and parallel OVCs relative to the substrate. In contrast, the tetrahedral Co-O bonds in SrCoO2.5 primarily drive energy changes due to applied strain, resulting in a parallel OVC orientation regardless of the strain state. These computational findings are supported by experimental results obtained through molecular beam epitaxy (MBE) synthesis, X-ray diffraction (XRD), and scanning transmission electron microscopy (STEM) analysis. Our research underscores the critical role of metal-oxygen coordination environments in predicting and tailoring the properties of strained complex oxide thin films, providing a comprehensive understanding of the mechanisms governing vacancy ordering in brownmillerite structures.
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Details
- Title
- Octahedral and Tetrahedral Coordination Influences the Ordering of Oxygen Vacancy Channels in SrCoO2.5 and SrFeO2.5 Thin Films
- Creators
- Juan A. Santana - University of Puerto Rico at CayeyDavid Bugallo - Drexel UniversityAndrew Mirea - Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USATessa D. Tucker - Drexel UniversityDavid Alfredo Gonzalez-Narvaez - University of Puerto Rico at CayeyAlejandra Rosario-Crespo - University of Puerto Rico at CayeyYalexander Sanchez-Navarro - University of Puerto Rico at CayeyGabriela Marrero-Hernandez - University of Puerto Rico at CayeyKevin Rosa-Dieppa - University of Puerto Rico at CayeyAndrea Garcia-Ramos - University of Puerto Rico at CayeyRajeev Kumar Rai - Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAEric A. Stach - University of PennsylvaniaSteven J. May - Drexel UniversityAndrew M. Rappe - University of Pennsylvania
- Publication Details
- Chemistry of materials, v 36(24), pp 11814-11821
- Publisher
- Amer Chemical Soc
- Number of pages
- 8
- Grant note
- 101063432 / National Institute of General Medical Sciences of the National Institutes of Health; United States Department of Health & Human Services; National Institutes of Health (NIH) - USA; NIH National Institute of General Medical Sciences (NIGMS) National Science Foundation; National Science Foundation (NSF) NSF-DMR-2122-102 / National Institute of General Medical Sciences; United States Department of Health & Human Services; National Institutes of Health (NIH) - USA; NIH National Institute of General Medical Sciences (NIGMS) W911-NF-19-2-0119 / National Science Foundation, through the Partnerships for Research and Education in Materials Research (PREM) program; National Science Foundation (NSF) NIH NIGMS/INBRE P20GM103475 / NSF Center for Sustainable Nanotechnology (CSN) 9450864 / NASA-EPSCoR; National Aeronautics & Space Administration (NASA) CMMI-2001888 / Army Research Laboratory via the Collaborative for Hierarchical Agile and Responsive Materials (CHARM) 80NSSC21M0328 / European Union through the Marie Sklstrok;odowska-Curie Actions Postdoctoral Fellowship Puerto Rico Science, Technology Research Trust
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:001374164300001
- Scopus ID
- 2-s2.0-85212153322
- Other Identifier
- 991022008093404721
InCites Highlights
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary