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Tuning Anti-Site Defect Density in Perovskite-BaLiF3 via Ball-Milling/Heating-Cycling

Düvel, A., Morgan, L. M., Cibin, Giannantonio, Pickup, David M., Chadwick, Alan V., Heitjans, Paul, Sayle, Dean C. (2018) Tuning Anti-Site Defect Density in Perovskite-BaLiF3 via Ball-Milling/Heating-Cycling. The Journal of Physical Chemistry Letters, 9 (17). pp. 5121-5124. ISSN 1948-7185. (doi:10.1021/acs.jpclett.8b01915)

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https://doi.org/10.1021/acs.jpclett.8b01915

Abstract

The defect density of a material is central to its prop-erties. Here, we show, employing EXAFS measure-ments and MD simulation, how the Ba-Li anti-site defect density of perovskite-structured BaLiF3 nano-particles can be tuned. In particular, we show that ball milling reduces the defect content. Conversely, thermal annealing increases the defect density. The work represents a first step towards tailoring the properties of a material, via defect tuning post syn-thesis.

Item Type: Article
DOI/Identification number: 10.1021/acs.jpclett.8b01915
Subjects: Q Science > QD Chemistry > QD478 Solid State Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Dean Sayle
Date Deposited: 21 Aug 2018 12:02 UTC
Last Modified: 12 Jul 2019 14:17 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/68748 (The current URI for this page, for reference purposes)
Sayle, Dean C.: https://orcid.org/0000-0001-7227-9010
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