Douglas Irving

Graduate Program Dir. and Professor

The overarching goal of Irving’s research is to strongly couple theoretical predictions with experiment such that these predictions ultimately become part of an integrated materials design framework. To this end, his research group develops computational models and approaches that aid in the design of materials for technologically important applications. Current projects include 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, and determination of properties (mechanical and chemical) of multi-principle component and high entropy metallic alloys. All electro-optical projects have leveraged the point defects informatics framework developed by 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.


Inverse Materials Design of Doping Strategies with AI, Thermodynamics, and Density Functional Theory
Baker, J. N., & Irving, D. L. (2022, January 7), JOM.
On native point defects in ZnSe
Wu, Y., Mirrielees, K. J., & Irving, D. L. (2022), APPLIED PHYSICS LETTERS.
Computational approaches to point defect simulations for semiconductor solid solution alloys
Mirrielees, K. J., Baker, J. N., Bowes, P. C., & Irving, D. L. (2021), JOURNAL OF CHEMICAL PHYSICS, 154(9).
Fermi level pinning in Co-doped BaTiO3: Part I. DC and AC electrical conductivities and degradation behavior
Ryu, G. H., Bowes, P. C., McGarrahan, J. R., Irving, D. L., & Dickey, E. C. (2021, July 28), JOURNAL OF THE AMERICAN CERAMIC SOCIETY.
Fermi level pinning in Co-doped BaTiO3: Part II. Defect chemistry models
Bowes, P. C., Ryu, G. H., Baker, J. N., Dickey, E. C., & Irving, D. L. (2021, July 29), JOURNAL OF THE AMERICAN CERAMIC SOCIETY.
Modeling the spatial control over point defect spin states via processing variables
Bowes, P. C., Wu, Y., Baker, J. N., & Irving, D. L. (2021), JOURNAL OF APPLIED PHYSICS.
Native oxide reconstructions on AlN and GaN (0001) surfaces
Mirrielees, K. J., Dycus, J. H., Baker, J. N., Reddy, P., Collazo, R., Sitar, Z., … Irving, D. L. (2021), JOURNAL OF APPLIED PHYSICS.
Photochromism of UV-annealed Fe-doped SrTiO3
Wu, Y., Bowes, P. C., Baker, J. N., & Irving, D. L. (2021), APPLIED PHYSICS LETTERS.
Prediction of chemical ordering in refractory high-entropy superalloys
Wu, Y., & Irving, D. L. (2021), APPLIED PHYSICS LETTERS.
Self-compensation in heavily Ge doped AlGaN: A comparison to Si doping
Washiyama, S., Mirrielees, K. J., Bagheri, P., Baker, J. N., Kim, J.-H., Guo, Q., … Sitar, Z. (2021), APPLIED PHYSICS LETTERS, 118(4).

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Douglas Irving