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

Düvel, A. and Morgan, L. M. and Cibin, Giannantonio and Pickup, David M. and Chadwick, Alan V. and Heitjans, Paul and Sayle, Dean C. (2018) Tuning Anti-Site Defect Density in Perovskite-BaLiF3 via Ball-Milling/Heating-Cycling. The Journal of Physical Chemistry Letters, . ISSN 1948-7185. (doi:https://doi.org/10.1021/acs.jpclett.8b01915) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided)

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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
Subjects: Q Science > QD Chemistry > QD478 Solid State Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences
Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Dean Sayle
Date Deposited: 21 Aug 2018 12:02 UTC
Last Modified: 03 Sep 2018 12:46 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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