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

Usanmaz, Demet, et al. “First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.Physical Chemistry Chemical Physics : Pccp, vol. 18, no. 6, Feb. 2016, pp. 5005–11. Epmc, doi:10.1039/c5cp06891f. Full Text

Agapito, L. A., et al. “Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets.” Physical Review B, vol. 93, no. 3, Jan. 2016. Scopus, doi:10.1103/PhysRevB.93.035104. Full Text

Roekeghem, A., et al. “High-throughput computation of thermal conductivity of high-temperature solid phases: The case of oxide and fluoride perovskites.” Physical Review X, vol. 6, no. 4, Jan. 2016. Scopus, doi:10.1103/PhysRevX.6.041061. Full Text

Tang, Yinglu, et al. “Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.Nature Materials, vol. 14, no. 12, Dec. 2015, pp. 1223–28. Epmc, doi:10.1038/nmat4430. Full Text

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