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Accelerated Discovery of a Large Family of Quaternary Chalcogenides with very Low Lattice Thermal Conductivity
Koushik Pal, Yi Xia, Jiahong Shen +4
The development of efficient thermal energy management devices such as thermoelectrics, barrier coatings, and thermal data-storage disks often relies on compounds that possess very…
Microscopic mechanism of unusual lattice thermal transport in TlInTe
Koushik Pal, Yi Xia, Chris Wolverton
We investigate the microscopic mechanism of ultralow lattice thermal conductivity () of TlInTe and its weak temperature dependence using a unified theory of lattice heat t…
Microscopic Mechanisms of Glass-Like Lattice Thermal Transport in Cubic CuSbS Tetrahedrites
Yi Xia, Vidvuds Ozolins, Chris Wolverton
Materials based on cubic tetrahedrites (CuSbS) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly…
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…