Eric Isaacs

Eric Isaacs


Eric B. Isaacs

Postdoctoral Fellow, Wolverton Group
Department of Materials Science & Engineering
McCormick School of Engineering
Northwestern University

Member, Northwestern Argonne Institute of Science & Engineering
Materials Science Division
Argonne National Laboratory

2220 Campus Drive, Cook 2036
Evanston, IL 60208
firstname [dot] lastname [at] northwestern [dot] edu

Research Interests

Energy conversion (photovoltaic, photocatalytic, and thermoelectric) and storage (Li ion battery) materials, strongly correlated materials, materials informatics, first-principles electronic structure calculations.



  • Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment
    E. B. Isaacs, G. M. Lu, and C. Wolverton, J. Phys. Chem. Lett. 11, 5577 (2020)
    Lone pair cations


  • Prediction of Li intercalation voltages in rechargeable battery cathode materials: effects of exchange-correlation functional, van der Waals interactions, and Hubbard U
    E. B. Isaacs, S. Patel, and C. Wolverton, Phys. Rev. Materials 4, 065405 (2020)Battery voltages


  • High performance thermoelectric module through isotype bulk heterojunction engineering of skutterudite materials
    G. Nie, W. Li, J. Guo, A. Yamamoto, K. Kimura, X. Zhang, E. B. Isaacs, V. Dravid, C. Wolverton, M. G. Kanatzidis, and S. Priya, Nano Energy 66, 104193 (2019)

    Thermoelectric module


  • Electronic Structure and Phase Stability of Yb-filled CoSb3 Skutterudite Thermoelectrics from First Principles
    E. B. Isaacs and C. Wolverton, Chem. Mater. 31, 6154 (2019)

    Yb-filled skutterudite CoSb3


  • Materials Informatics Approach to the Identification of One-Band Correlated Materials Analogous to the Cuprates
    E. B. Isaacs and C. Wolverton, Phys. Rev. X 9, 021042 (2019)Single-band correlated materials


  • Remarkable thermoelectric performance in BaPdS2 via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity
    E. B. Isaacs and C. Wolverton, Phys. Rev. Materials 3, 015403 (2019)
    BaPdS2 crystal structure



  • Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics
    E. B. Isaacs and C. Wolverton, Chem. Mater. 30, 1540 (2018)
    Inverse Band Structure Design


  • Compositional phase stability of strongly correlated electron materials within DFT+U
    E. B. Isaacs and C. A. Marianetti, Phys. Rev. B 95, 045141 (2017)LiFePO4





  • Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics
    E. B. Isaacs, S. Sharifzadeh, B. Ma, and J. B. Neaton, J. Phys. Chem. Lett. 2, 2531 (2011)
    Organic photovoltaics