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Accepted (AM)Open Access (License Unspecified), Open
Journal article
Strain-Induced Anion-Site Occupancy in Perovskite Oxyfluoride Films
Chemistry of materials, v 33(5), pp 1811-1820
09 Mar 2021
Abstract
Anion ordering is a promising route to engineer physical properties in functional heteroanionic materials. A central challenge in the study of anion-ordered compounds lies in developing robust synthetic strategies to control anion occupation and in understanding the resultant implications for electronic structure. Here, we show that epitaxial strain induces preferential occupation of F and O on the anion-sites in perovskite oxyfluoride SrMnO2.5-delta F gamma films grown on different substrates. Under compressive strain, F tends to occupy the apical-like sites, which was revealed by F and O K-edge linearly polarized X-ray absorption spectroscopy and density functional theory calculations, resulting in an enhanced c-axis expansion. Under tensile strain, F tends to occupy the equatorial-like sites, enabling the longer Mn-F bonds to lie within the plane. The oxyfluoride films exhibit a significant orbital polarization of the 3d electrons, distinct F-site dependence to their valence band density of states, and an enhanced resistivity when F occupies the apical-like anion-site compared to the equatorial-like site. By demonstrating a general strategy for inducing preferential anion-site occupancy in oxyfluoride perovskites, this work lays the foundation for future materials design and synthesis efforts that leverage this greater degree of atomic control to realize new polar or quasi-two-dimensional materials.
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Details
- Title
- Strain-Induced Anion-Site Occupancy in Perovskite Oxyfluoride Films
- Creators
- Jiayi Wang - Drexel UniversityYongjin Shin - Northwestern UniversityJay R. Paudel - Temple UniversityJoseph D. Grassi - Temple UniversityRaj K. Sah - Temple UniversityWeibing Yang - Temple UniversityEvguenia Karapetrova - Argonne National LaboratoryAbdulhadi Zaidan - Paul Scherrer InstituteVladimir N. Strocov - Paul Scherrer InstituteChristoph Klewe - Lawrence Berkeley National LaboratoryPadraic Shafer - Lawrence Berkeley National LaboratoryAlexander X. Gray - Temple UniversityJames M. Rondinelli - Northwestern UniversitySteven J. May - Drexel UniversityTemple Univ., Philadelphia, PA (United States)
- Publication Details
- Chemistry of materials, v 33(5), pp 1811-1820
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 10
- Grant note
- DE-SC0019297 / U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences, and Engineering Division; United States Department of Energy (DOE) DMR-2011208 / NSF; National Science Foundation (NSF) DE-AC02-06CH11357 / DOE Office of Science; United States Department of Energy (DOE) DE-AC02-06CH11357 / U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; United States Department of Energy (DOE) CMMI-1562223 / National Science Foundation; National Science Foundation (NSF) W911NF-18-10251; W911NF-14-1-0493 / Army Research Office DURIP grant DE-AC02-05CH11231 / Advanced Light Source, a U.S. DOE Office of Science User Facility; United States Department of Energy (DOE) ACI-1548562 / National Science Foundation (NSF)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000629032600027
- Scopus ID
- 2-s2.0-85102053354
- Other Identifier
- 991019167540204721
InCites Highlights
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary