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



  • 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

Calderon, C. E., et al. “The AFLOW standard for high-throughput materials science calculations.” Computational Materials Science, vol. 108, Oct. 2015, pp. 233–38. Scopus, doi:10.1016/j.commatsci.2015.07.019. Full Text

Rost, Christina M., et al. “Entropy-stabilized oxides.Nature Communications, vol. 6, Sept. 2015, p. 8485. Epmc, doi:10.1038/ncomms9485. Full Text

Gopal, P., et al. “Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional.” Physical Review B  Condensed Matter and Materials Physics, vol. 91, no. 24, June 2015. Scopus, doi:10.1103/PhysRevB.91.245202. Full Text

Mehl, M. J., et al. “Finding the stable structures of N1-xWx with an ab initio high-throughput approach.” Physical Review B  Condensed Matter and Materials Physics, vol. 91, no. 18, May 2015. Scopus, doi:10.1103/PhysRevB.91.184110. Full Text

Sachet, Edward, et al. “Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics.Nature Materials, vol. 14, no. 4, Apr. 2015, pp. 414–20. Epmc, doi:10.1038/nmat4203. Full Text

Isayev, O., et al. “Materials cartography: Representing and mining materials space using structural and electronic fingerprints.” Chemistry of Materials, vol. 27, no. 3, Feb. 2015, pp. 735–43. Scopus, doi:10.1021/cm503507h. Full Text

Agapito, L. A., et al. “Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery.” Physical Review X, vol. 5, no. 1, Jan. 2015. Scopus, doi:10.1103/PhysRevX.5.011006. Full Text

de Jong, Maarten, et al. “Charting the complete elastic properties of inorganic crystalline compounds.Scientific Data, vol. 2, Jan. 2015, p. 150009. Epmc, doi:10.1038/sdata.2015.9. Full Text

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