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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.



Electronic structure and phase stability of Yb-filled skutterudite CoSb3 from first principles
E. B. Isaacs and C. Wolverton, arXiv:1904.07983

Compositional phase stability of correlated electron materials within DFT+DMFT
E. B. Isaacs and C. A. Marianetti, arXiv:1903.10436

A materials informatics approach to the identification of one-band correlated materials analogous to the cuprates
E. B. Isaacs and C. Wolverton, arXiv:1806.09662

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).