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      Effects of Multiple Local Environments on Electron Energy Loss Spectra of Epitaxial Perovskite Interfaces

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          Abstract

          The role of local chemical environments in the electron energy loss spectra of complex multiferroic oxides was studied using computational and experimental techniques. The evolution of the O K-edge across an interface between bismuth ferrite (BFO) and lanthanum strontium manganate (LSMO) was considered through spectral averaging over crystallographically equivalent positions to capture the periodicity of the local O environments. Computational techniques were used to investigate the contribution of individual atomic environments to the overall spectrum, and the role of doping and strain was considered. Chemical variation, even at the low level, was found to have a major impact on the spectral features, whereas strain only induced a small chemical shift to the edge onset energy. Through a combination of these methods, it was possible to explain experimentally observed effects such as spectral flattening near the interface as the combination of spectral responses from multiple local atomic environments.

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          Generalized Gradient Approximation Made Simple

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            Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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              Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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                Author and article information

                Journal
                J Phys Chem C Nanomater Interfaces
                J Phys Chem C Nanomater Interfaces
                jy
                jpccck
                The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
                American Chemical Society
                1932-7447
                1932-7455
                08 December 2022
                22 December 2022
                : 126
                : 50
                : 21453-21466
                Affiliations
                []Department of Physics, University of York , Heslington, North YorkshireYO10 5DD, United Kingdom
                []SuperSTEM Laboratory, SciTech Daresbury Campus , DaresburyWA4 4AD, United Kingdom
                [§ ]School of Chemical and Process Engineering and School of Physics and Astronomy, University of Leeds , LeedsLS2 9JT, United Kingdom
                []School of Mathematics and Physics, Queen’s University Belfast , BelfastBT7 1NN, Northern Ireland, United Kingdom
                []School of Physical and Chemical Sciences, University of Canterbury , ChristChurch8140, New Zealand
                [# ]Departament de Fisica, Universitat Politecnica de Catalunya , BarcelonaE-08034, Catalonia, Spain
                []School of Materials Science and Engineering, University of New South Wales , Sydney, NSW2052, Australia
                Author notes
                Author information
                https://orcid.org/0000-0003-0025-2497
                https://orcid.org/0000-0001-7466-2283
                https://orcid.org/0000-0002-8626-6912
                https://orcid.org/0000-0002-6501-4513
                https://orcid.org/0000-0003-2534-5868
                https://orcid.org/0000-0003-0124-7331
                Article
                10.1021/acs.jpcc.2c06879
                9791663
                d79eb7af-7cb7-4291-a912-43178cbe079e
                © 2022 The Authors. Published by American Chemical Society

                Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained ( https://creativecommons.org/licenses/by/4.0/).

                History
                : 27 September 2022
                : 15 November 2022
                Funding
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: EP/M507933/1
                Funded by: Ministerio de Ciencia e Innovación, doi 10.13039/501100004837;
                Award ID: RYC2018-024947
                Categories
                Article
                Custom metadata
                jp2c06879
                jp2c06879

                Thin films & surfaces
                Thin films & surfaces

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