Stefano Curtarolo

Stefano Curtarolo

Professor in the Department of Mechanical Engineering and Materials Science

Professor in the Department of Physics (Secondary)

Professor in the Department of Electrical and Computer Engineering (Secondary)

Faculty Network Member of The Energy Initiative

Office Location: 
144 Hudson Hall, Box 90300, Durham, NC 27708
Front Office Address: 
144 Hudson Hall, Box 90300, Durham, NC 27708-0300
(919) 660-5506



  • Artificial Intelligence Materials Science
  • Autonomous Materials Design
  • Computational Materials Science
  • High-Entropy Disordered Systems
  • Materials for Energy Applications
  • Materials for Aerospace Applications

The research is multidisciplinary and makes use of state of the art techniques from fields like materials science, chemistry, physics, quantum mechanics, mathematics and computer science.

Education & Training

  • Ph.D., Massachusetts Institute of Technology 2003

  • M.S., Pennsylvania State University 1999

  • M.S., University of Padua (Italy) 1998

  • M.S., University of Padua (Italy) 1995

Usanmaz, D., et al. “Spinodal Superlattices of Topological Insulators.” Chemistry of Materials, vol. 30, no. 7, Apr. 2018, pp. 2331–40. Scopus, doi:10.1021/acs.chemmater.7b05299. Full Text

Buongiorno Nardelli, M., et al. “PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials.” Computational Materials Science, vol. 143, Feb. 2018, pp. 462–72. Scopus, doi:10.1016/j.commatsci.2017.11.034. Full Text

Hever, Alon, et al. “The Structure and Composition Statistics of 6A Binary and Ternary Crystalline Materials.Inorganic Chemistry, vol. 57, no. 2, Jan. 2018, pp. 653–67. Epmc, doi:10.1021/acs.inorgchem.7b02462. Full Text

Plata, J. J., et al. “An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW - AAPL Automatic Anharmonic Phonon Library.” Npj Computational Materials, vol. 3, no. 1, Dec. 2017. Scopus, doi:10.1038/s41524-017-0046-7. Full Text

Lee, S., et al. “Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites.” Chemistry of Materials, vol. 29, no. 21, Nov. 2017, pp. 9378–85. Scopus, doi:10.1021/acs.chemmater.7b03381. Full Text

Gopal, Priya, et al. “Improved electronic structure and magnetic exchange interactions in transition metal oxides.Journal of Physics. Condensed Matter : An Institute of Physics Journal, vol. 29, no. 44, Nov. 2017, p. 444003. Epmc, doi:10.1088/1361-648x/aa8643. Full Text

Rose, F., et al. “AFLUX: The LUX materials search API for the AFLOW data repositories.” Computational Materials Science, vol. 137, Sept. 2017, pp. 362–70. Scopus, doi:10.1016/j.commatsci.2017.04.036. Full Text

Legrain, F., et al. “How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids.” Chemistry of Materials, vol. 29, no. 15, Aug. 2017, pp. 6220–27. Scopus, doi:10.1021/acs.chemmater.7b00789. Full Text

Mehl, M. J., et al. “The AFLOW Library of Crystallographic Prototypes: Part 1.” Computational Materials Science, vol. 136, Aug. 2017, pp. S1–828. Scopus, doi:10.1016/j.commatsci.2017.01.017. Full Text

Supka, A. R., et al. “AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians.” Computational Materials Science, vol. 136, Aug. 2017, pp. 76–84. Scopus, doi:10.1016/j.commatsci.2017.03.055. Full Text