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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…
Remarkable thermoelectric performance in BaPdS via pudding-mold band structure and ultralow lattice thermal conductivity
Eric B. Isaacs, Chris Wolverton
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal…
Performance of the strongly constrained and appropriately normed density functional for solid-state materials
Eric B. Isaacs, Chris Wolverton
Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generaliz…