A unified computational framework computes lattice thermal conductivity for 773 cubic and tetragonal inorganic compounds, incorporating higher-order anharmonicity and showing that these effects alter predictions substantially in roughly 40% of cases.
Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials
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High-throughput computational framework for lattice dynamics and thermal transport including high-order anharmonicity: an application to cubic and tetragonal inorganic compounds
A unified computational framework computes lattice thermal conductivity for 773 cubic and tetragonal inorganic compounds, incorporating higher-order anharmonicity and showing that these effects alter predictions substantially in roughly 40% of cases.