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The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the Boltzmann equation. We find that the anomalously low observed conductivity is due to grain-boundary scattering of phonons, whereas the purely anharmonic conductivity is an order of magnitude larger. Mass disorder due to alloying and off-stoichiometry is also found to contribute significantly to its decrease. Combining ab initio values vs sample size with measured grain-size distributions, we obtain an estimate of $kappa$ vs T in nano-polycrystalline material in good agreement with typical experiments, and compute the ZT figure of merit in the various cases.
We present a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation. We use the variational principle and the conjugate gradient scheme, which provide us w
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics calculations. U
Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using {it ab initio} calculations. Solving
The recent discovery of n-type Mg$_3$Sb$_2$ thermoelectric has ignited intensive research activities on searching for potential n-type dopants for this material. Using first-principles defect calculations, here we conduct a systematic computational s
We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that Mg$_3$Bi$_2$ is like