Metallic ε-TaN is predicted and partially confirmed to conduct heat through both electrons and phonons, with a calculated single-crystal thermal conductivity of 273 W/m/K at room temperature.
The calculations show that96×96×160,1203, and 1003 k-point grids are sufficient to convergeκel within 5W m −1 K−1
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Balanced electron and phonon heat transport in metallic $\varepsilon$-TaN
Metallic ε-TaN is predicted and partially confirmed to conduct heat through both electrons and phonons, with a calculated single-crystal thermal conductivity of 273 W/m/K at room temperature.