Regensburg 2022 – scientific programme
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O: Fachverband Oberflächenphysik
O 43: Frontiers of Electronic Structure Theory: Focus on Artificial Intelligence Applied to Real Materials 1
O 43.3: Talk
Wednesday, September 7, 2022, 11:00–11:15, S054
Combined experimental-computational directed sampling approach to modelling amorphous alumina — •Angela Harper1, Steffen Emge2, Pieter Magusin2,3, Clare Grey2, and Andrew Morris4 — 1Cavendish Laboratory, University of Cambridg — 2Department of Chemistry, University of Cambridge — 3Institute for Life Sciences & Chemistry, Hogeschool Utrecht — 4School of Metallurgy and Materials, University of Birmingham
Understanding the electronic and atomic level structure of materials is imperative for discovering the next generation of solid state electronic devices. Yet for amorphous materials, it is non-trivial to determine the exact local ordering. In this talk, I outline a method for modelling disordered materials, using experimentally directed sampling of static configurations from ab initio molecular dynamics1. We calculate experimentally relevant spectra and properties including X-ray absorption edges, nuclear magnetic resonance chemical shieldings, and the electronic density of states, with first principles accuracy. This model is validated on amorphous alumina, a widely used coating material in electronic devices, and identify two distinct five-fold coordinated geometries of AlO5, as well as localised states at the conduction band minimum. By leveraging both experimental and computational data in our approach we highlight the need for experimentally informed calculations which lead to a more detailed understanding of complex materials, and develop an approach that is widely applicable to the modelling community.
1Harper, AF et al., Under review (2021)
doi.org/10.33774/chemrxiv-2021-qjzbj