The Irving Group couples theoretical predictions with experiments to integrate a materials design framework. This research group develops computational models and approaches that aid in the design of materials for technologically important applications.
- Determination of the properties of point defects in wide and ultrawide bandgap materials from density functional theory
- Development of first principles informed multiscale models used to study electrical conductivity in polycrystalline ceramics and properties of electronic devices
- Prediction of electrical and optical properties resulting from defect equilibria important to modern devices and quantum information applications
- Determination of properties (mechanical and chemical) of multi-principle components and high entropy metallic alloys
All electro-optical projects have leveraged the point defects informatics framework developed by Professor Irving and his group and this structured information is being utilized with artificial intelligence (AI) and machine learning (ML) approaches to accelerate the realization of desired properties through close collaboration with experimental groups.