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Optimising stoichiometries using ab initio random structure searching

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By using the ab initio random structure searching method (AIRSS) over different stoichiometries and then analysing the formation energies using the convex hull formulation it is possible to find the ground state stoichiometries of a solid. I will give an overview of AIRSS and describe the convex hull method by showing how this approach can be used to uncover new electrode materials in lithium-ion batteries.

By careful choice of chemical potentials and the removal of a background bulk energy, I will show how this method may be applied to the kind of defect problems already successfully studied using AIRSS and how it quickly suggests likely candidate defect complexes in semiconductors.

This talk is part of the Electronic Structure Discussion Group series.

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