Nicole Adelstein

Contact information:

Lawrence Livermore National Laboratory
7000 East Avenue, L-413
Livermore, CA 94550
email: adelstein1 "at"
phone: 925-422-3969


  • Ph.D. in 2012 and M.S. in 2010 from UC Berkeley, Department of Materials Science and Engineering
  • B.A. in 2006 from Reed College in Interdisciplinary Chemistry and Physics


I have expertise using density functional theory (DFT) and emprical potentials to understand phenomena at the atomistic level in real materials that contain surfaces and interfaces or are amorphous.  In addition, I have a broad background in modeling magnetism and materials with highly localized electrons and holes with DFT, which can be applied to computer memory materials or quantum systems like Qubits and SQUIDS.  

Ionic and polaronic conductivity: I have expertise in modeling ionic and polaronic conductivity in insulating materials, such as electrolytes and electrodes.  I am interested in further developing methods to parameterize properties that affect ionic and polaronic conductivity.  Amphoteric, or mixed ionic and electronic, conductivity in many electrochemical technologies is still poorly understood at the atomic level, so development in this area will help high-throughput screening for new materials and development of current materials.  

Modeling real materials - surfaces, interfaces, and glasses: Through close collaboration with experimentalists, I know that simulations of perfect single crystals will not suffice to explain the complex phenomena that is measured in real materials.  Thus, despite considerable computational expense, real systems with defects, grain boundaries, interfaces, surfaces, and amorphous regions must be simulated in order to develop better systems. Such systems include electrode/electrolyte interfaces for solid-state batteries, electrodes/catalysts interfaces for hydrolysis and scintillator materials with rare-earth elements. 


  • N. Adelstein, J. L. DuBois, D. Lee, and V. Lordi. "Magnetic fluctuations from oxygen deficient centers on the SiO2 surface" arXiv:1403.0685 [cond-mat.mtrl-sci] 2014
  • N. Adelstein, J. B. Neaton, M. Asta, L. C. De Jonghe. "Density functional theory based calculation of small polaron mobility in hematite" Physical Review B.  2014
  • I. M. Markus, N. Adelstein, M. Asta, and L. C. De Jonghe. "Ab-initio calculation of proton transport in DyPO4" Journal of Physical Chemistry C 2014
  • J. M. Solomon, N. Adelstein, L. C. De Jonghe, and M. Asta. "First principles study of energetics and dopant-defect interactions in strontium-doped lanthanum orthophosphate" Journal of Materials Chemistry A.  2014.
  • N. Adelstein, J. B. Neaton, M. Asta, and L. C. De Jonghe. "First-principles studies of proton-Ba interactions in doped LaPO4" Journal of Materials Chemistry. 2012.
  • N. Adelstein, B. S. Mun, H. L. Ray, P. N. Ross, Jr., J. B. Neaton, and L. C. De Jonghe. "Electronic structure and properties of cerium orthophosphate: theory and experiment" Phys. Rev. B. 2011.  
  • M. J. Geselbracht, H. K. White, J. M. Blaine, M. J. Diaz, J. L. Hubbs, N. Adelstein, J. A. Kurzman, "New solid acids in the triple-layer Dion-Jacobson layered perovskite family" Materials Research Bulletin. 2011.