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Eric Isaacs

Eric Isaacs


Research Interests

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

Education

Publications

Compositional phase stability of correlated electron materials within DFT+DMFT
E. B. Isaacs and C. A. Marianetti, Phys. Rev. B 102, 045146 (2020)

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. WolvertonJ. Phys. Chem. Lett. 11, 5577 (2020)

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. WolvertonPhys. Rev. Materials 4, 065405 (2020)

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)

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)

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)

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)

Performance of the strongly constrained and appropriately normed density functional for solid-state materials
E. B. Isaacs and C. Wolverton, Phys. Rev. Materials 2, 063801 (2018)

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

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

Electronic correlations in monolayer VS2
E. B. Isaacs and C. A. Marianetti, Phys. Rev. B 94, 035120 (2016)

Adsorption Characteristics and Size/Shape Dependence of Pt Clusters on the CdS Surface
S. Xiong, E. B. Isaacs, and Y. Li, J. Phys. Chem. C 119, 4834 (2015)

Ideal strength and phonon instability of strained monolayer materials
E. B. Isaacs and C. A. Marianetti, Phys. Rev. B 89, 184111 (2014)

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)