Curtarolo Materials Laboratory
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Dr. Marco Buongiorno Nardelli


  • AFLOW v31020
  • 2015
  • C. Toher, C. Oses, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo, Combination of elastic constants calculations with Debye-Grüneisen model for high-throughput computation of thermal and elastic properties, (2015).
  • L. A. Agapito, Sohrab Ismail-Beigi, S. Curtarolo, M. Fornari, and M. Buongiorno Nardelli, Accurate Tight-Binding Hamiltonian Matrices from Ab-Initio Calculations: Minimal Basis Sets, submitted to Phys. Rev. B (2015). [arxiv]
  • D. Usanmaz, P. Nath, J. J. Plata, G. L. W. Hart, I. Takeuchi, M. Buongiorno Nardelli, M. Fornari, and S. Curtarolo, First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides, submitted (2015). [arxiv]
  • NEW [8/25/2015] Y. Tang, Z. M. Gibbs, L. A. Agapito, G. Liab, H.-S. Kimab, M. Buongiorno Nardelli, S. Curtarolo, and G. J. Snyder, Convergence of Multivalley Bands as Electronic Origin of High Thermoelectric Performance in CoSb3 Skutterudites, Nature Materials 14, PP (2015).
  • C. E. Calderon, J. J. Plata, C. Toher, C. Oses, O. Levy, M. Fornari, A. Natan, M. Mehl, G. L. W. Hart, M. Buongiorno Nardelli, and S. Curtarolo, The AFLOW Standard for High-Throughput Materials Science Calculations, Comp. Mat. Sci. 108 Part A, 233-238 (2015).
    Note. This paper was selectef for the ``Comp. Mat. Sci. Editor's Choice''.
  • P. Gopal, M. Fornari, S. Curtarolo, L. A. Agapito, L. Liyanage, and M. Buongiorno Nardelli, Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional, Phys. Rev. B 91, 245202 (2015).
  • L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional for accelerated materials discovery, Phys. Rev. X 5, 011006 (2015).
  • 2014
  • C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model, Phys. Rev. B 90, 174107 (2014).
  • R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, A RESTful API for exchanging materials data in the consortium, Comp. Mat. Sci. 93, 178-192 (2014).
  • 2013
  • L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, Effective and accurate representation of extended Bloch states on finite Hilbert spaces, Phys. Rev. B 88, 165127 (2013).
  • S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The high-throughput highway to computational materials design, Nature Materials 12(3), 191-201 (2013).
    Note. Editorial: Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013). [pdf] [doi]
  • 2012
  • K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, A search model for topological insulators with high-throughput robustness descriptors, Nature Materials 11(7), 614-619 (2012).
  • S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012).