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ShakeNBreak: Navigating the defect configurational landscape

Mosquera-Lois, Irea; Kavanagh, Seán R; Walsh, Aron; Scanlon, David O; (2022) ShakeNBreak: Navigating the defect configurational landscape. Journal of Open Source Software , 7 (80) , Article 4817. 10.21105/joss.04817. Green open access

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Abstract

Point defects are present in all crystalline solids, controlling the properties and performance of most functional materials, including thermoelectrics, photovoltaics and catalysts. However, the standard modelling approach, based on local optimisation of a defect placed on a known crystal site, can miss the true ground state structure. This structure may lie within a local minimum of the potential energy surface (PES), trapping a gradient-based optimisation algorithm in a metastable arrangement and thus yielding incorrect defect structures that compromise predicted properties (Mosquera-Lois & Kavanagh, 2021). As such, an efficient way to explore the defect energy landscape and identify low-energy structures is required.

Type: Article
Title: ShakeNBreak: Navigating the defect configurational landscape
Open access status: An open access version is available from UCL Discovery
DOI: 10.21105/joss.04817
Publisher version: https://doi.org/10.21105/joss.04817
Language: English
Additional information: Authors of papers retain copyright and release the work under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10161401
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