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) 1995

Pandey, S. J., et al. “Modeling the Thermoelectric Properties of Ti5O9 Magnéli Phase Ceramics.” Journal of Electronic Materials, vol. 45, no. 11, Nov. 2016, pp. 5526–32. Scopus, doi:10.1007/s11664-016-4762-4. Full Text

Barzilai, S., et al. “Evaluation of the tantalum-titanium phase diagram from ab-initio calculations.” Acta Materialia, vol. 120, Nov. 2016, pp. 255–63. Scopus, doi:10.1016/j.actamat.2016.08.053. Full Text

D’Amico, P., et al. “Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles.” Physical Review B, vol. 94, no. 16, Oct. 2016. Scopus, doi:10.1103/PhysRevB.94.165166. Full Text

Yang, K., et al. “Modeling off-stoichiometry materials with a high-throughput ab-initio approach.” Chemistry of Materials, vol. 28, no. 18, Sept. 2016, pp. 6484–92. Scopus, doi:10.1021/acs.chemmater.6b01449. Full Text

Rak, Z., et al. “Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations.” Journal of Applied Physics, vol. 120, no. 9, Sept. 2016. Scopus, doi:10.1063/1.4962135. Full Text

Perim, Eric, et al. “Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases.Nature Communications, vol. 7, Aug. 2016, p. 12315. Epmc, doi:10.1038/ncomms12315. Full Text

Rosenbrock, C. W., et al. “Numerical algorithm for ṕolya enumeration theorem.” Acm Journal of Experimental Algorithmics, vol. 21, no. 1, Aug. 2016. Scopus, doi:10.1145/2955094. Full Text

Agapito, L. A., et al. “Accurate tight-binding Hamiltonians for two-dimensional and layered materials.” Physical Review B, vol. 93, no. 12, Mar. 2016. Scopus, doi:10.1103/PhysRevB.93.125137. Full Text

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