20 citations · 20 across the 1 of their papers we have counts for
5 papers
Inverse Design of Ultralow Lattice Thermal Conductivity Materials Via Lone Pair Cation Coordination Environment
Eric B. Isaacs, Grace M. Lu, Christopher Wolverton
The presence of lone pair (LP) electrons is strongly associated with the disruption of lattice heat transport, which is a critical component of strategies to achieve efficient ther…
Prediction of Li intercalation voltages in rechargeable battery cathode materials: effects of exchange-correlation functional, van der Waals interactions, and Hubbard
Eric B. Isaacs, Shane Patel, Chris Wolverton
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles…
Electronic Structure and Phase Stability of Yb-filled CoSb Skutterudite Thermoelectrics from First Principles
Eric B. Isaacs, Chris Wolverton
Filling the large voids in the crystal structure of the skutterudite CoSb with rattler atoms provides an avenue for both increasing carrier concentration and disrupting lat…
Compositional phase stability of correlated electron materials within DFT+DMFT
Eric B. Isaacs, Chris A. Marianetti
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of to…
Electronic correlations in monolayer VS
Eric B. Isaacs, Chris A. Marianetti
The layered transition metal dichalcogenide vanadium disulfide (VS), which nominally has one electron in the shell, is potent for strong correlation physics and is possibl…