Douglas Irving

University Faculty Scholar

University Faculty Scholar
Alumni Distinguished Undergraduate Professor
  • 919-515-6154
  • Engineering Building I (EB1) 3028A

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.


Ph.D. 2004

Materials Science and Engineering

University of Florida

M.S. 2002

Materials Science and Engineering

University of Florida

B.S. 1997


Furman University


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).
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).
Complexes and compensation in degenerately donor doped GaN
Baker, J. N., Bowes, P. C., Harris, J. S., Collazo, R., Sitar, Z., & Irving, D. L. (2020), APPLIED PHYSICS LETTERS, 117(10).
Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys
Li, X., Li, W., Irving, D. L., Varga, L. K., Vitos, L., & Schonecker, S. (2020), ACTA MATERIALIA, 189, 174–187.
Influence of space charge on the conductivity of nanocrystalline SrTiO3
Wu, Y., Bowes, P. C., Baker, J. N., & Irving, D. L. (2020), JOURNAL OF APPLIED PHYSICS, 128(1).
Site preference of Y and Mn in nonstoichiometric BaTiO3 from first principles
Bowes, P. C., Baker, J. N., & Irving, D. L. (2020), PHYSICAL REVIEW MATERIALS, 4(8).
Survey of acceptor dopants in SrTiO3: Factors limiting room temperature hole concentration
Bowes, P. C., Baker, J. N., & Irving, D. L. (2020), JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103(2), 1156–1173.
An informatics software stack for point defect-derived opto-electronic properties: the Asphalt Project
Baker, J. N., Bowes, P. C., Harris, J. S., & Irving, D. L. (2019), MRS COMMUNICATIONS, 9(3), 839–845.
Conductivity of iron-doped strontium titanate in the quenched and degraded states
Long, D. M., Cai, B., Baker, J. N., Bowes, P. C., Bayer, T. J. M., Wang, J.-J., … Dickey, E. C. (2019), JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 102(6), 3567–3577.
Finite temperature elastic properties of equiatomic CoCrFeNi from first principles
Wu, Y., & Irving, D. L. (2019), SCRIPTA MATERIALIA, 162, 176–180.

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