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



  • Nanoscale Science of Energy
  • Computational materials science
  • Nanotube growth characterization
  • Alloy theory
  • Superlubricity on quasicrystals
  • Superconductivity in Metal borides
  • Genetic Approaches to QM Predictions of Materials Structures
  • Materials for Nuclear Detection

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) 1995

Curtarolo, S., et al. “Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional for accelerated materials discovery.” Phys. Rev., vol. X 5, no. 011006, 2015.

Carrete, J., et al. “Nanograined half-heusler semiconductors as advanced thermoelectrics: An ab initio high-throughput statistical study.” Advanced Functional Materials, vol. 24, no. 47, Dec. 2014, pp. 7427–32. Scopus, doi:10.1002/adfm.201401201. Full Text

Yong, J., et al. “Robust topological surface state in Kondo insulator SmB6 thin films.” Applied Physics Letters, vol. 105, no. 22, Dec. 2014. Scopus, doi:10.1063/1.4902865. Full Text

Toher, C., et al. “High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model.” Physical Review B  Condensed Matter and Materials Physics, vol. 90, no. 17, Nov. 2014. Scopus, doi:10.1103/PhysRevB.90.174107. Full Text

Curtarolo, Stefano, et al. “The high-throughput highway to computational materials design..” Nature Materials, vol. 12, no. 3, Mar. 2013, pp. 191–201. Epmc, doi:10.1038/nmat3568. Full Text

Fuelling discovery by sharing.” Nature Materials, vol. 12, no. 3, Springer Science and Business Media LLC, Mar. 2013, pp. 173–173. Crossref, doi:10.1038/nmat3594. Full Text

Yang, Kesong, et al. “A search model for topological insulators with high-throughput robustness descriptors..” Nature Materials, vol. 11, no. 7, July 2012, pp. 614–19. Epmc, doi:10.1038/nmat3332. Full Text

Chepulskii, R. V., and S. Curtarolo. “Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method.” Applied Physics Letters, vol. 99, no. 26, Dec. 2011. Scopus, doi:10.1063/1.3671992. Full Text

Jahnátek, M., et al. “Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations.” Physical Review B  Condensed Matter and Materials Physics, vol. 84, no. 21, Dec. 2011. Scopus, doi:10.1103/PhysRevB.84.214110. Full Text

Curtarolo, S., et al. “Gas-surface interactions on quasicrystals.” Israel Journal of Chemistry, vol. 51, no. 11–12, Dec. 2011, pp. 1304–13. Scopus, doi:10.1002/ijch.201100129. Full Text