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.
| Original language | English |
|---|---|
| Article number | 4817 |
| Number of pages | 4 |
| Journal | Journal of Open Source Software |
| Volume | 7 |
| Issue number | 80 |
| DOIs | |
| Publication status | Published - 1 Dec 2022 |
Bibliographical note
Acknowledgements:I.M.L. thanks La Caixa Foundation for funding a postgraduate scholarship (ID 100010434, fellowship code LCF/BQ/EU20/11810070). S.R.K. acknowledges the EPSRC Centre for Doctoral Training in the Advanced Characterisation of Materials (CDTACM)(EP/S023259/1) for funding a PhD studentship. DOS acknowledges support from the EPSRC (EP/N01572X/1) and from the European Research Council, ERC (Grant No. 758345).
ShakeNBreak has benefitted from feature requests from many members of the Walsh and Scanlon research groups, including Adair Nicolson, Xinwei Wang, Katarina Brlec, Joe Willis, Zhenzhu Li, Jiayi Cen, Lavan Ganeshkumar, Daniel Sykes, Luisa Herring-Rodriguez, Alex Squires, Sabrine Hachmiouane and Chris Savory.