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    Electronic structure of negative charge transfer CaFeO3 across the metal-insulator transition

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    1801.05374v2.pdf
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    Genre
    Pre-print
    Date
    2018-01-30
    Author
    Rogge, PC
    Chandrasena, RU
    Cammarata, A
    Green, RJ
    Shafer, P
    Lefler, BM
    Huon, A
    Arab, A
    Arenholz, E
    Lee, HN
    Lee, TL
    Nemšák, S
    Rondinelli, JM
    Gray, AX
    May, SJ
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    Subject
    cond-mat.mtrl-sci
    cond-mat.mtrl-sci
    cond-mat.str-el
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/4801
    
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    DOI
    10.1103/PhysRevMaterials.2.015002
    Abstract
    © 2018 American Physical Society. We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain suppress the metal-insulator transition temperature. By combining hard x-ray photoelectron spectroscopy, soft x-ray absorption spectroscopy, and density functional calculations, we resolve the element-specific changes to the electronic structure across the metal-insulator transition. We demonstrate that the Fe sites undergo no observable spectroscopic change between the metallic and insulating states, whereas the O electronic configuration undergoes significant changes. This strongly supports the bond-disproportionation model of the metal-insulator transition for CaFeO3 and highlights the importance of ligand holes in its electronic structure. By sensitively measuring the ligand hole density, however, we find that it increases by ∼5-10% in the insulating state, which we ascribe to a further localization of electron charge on the Fe sites. These results provide detailed insight into the metal-insulator transition of negative charge transfer compounds and should prove instructive for understanding metal-insulator transitions in other late transition metal compounds such as the nickelates.
    Citation to related work
    American Physical Society (APS)
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    Physical Review Materials
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    ae974a485f413a2113503eed53cd6c53
    http://dx.doi.org/10.34944/dspace/4783
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