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Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and effcient framework
Jose J. Plata, Demet Usanmaz, Pinku Nath +7
One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force cons…
Optimizing phonon scattering by nanoprecipitates in lead chalcogenides
Xiaolong Yang, Jesús Carrete, Zhao Wang
We calculate the thermal conductivity of PbTe and PbS with seven different types of nanoprecipitates using an ab-initio-based Boltzmann transport approach. We find that precipitate…
Role of force-constant difference in phonon scattering by nano-precipitates in PbTe
Xiaolong Yang, Jesús Carrete, Zhao Wang
We study the effect of nanoscale precipitates on lattice thermal conduction in thermoelectric PbTe using a combination of ab-initio phonon calculations and molecular dynamics. We t…
How will freestanding borophene nanoribbons look like? An analysis of their possible structures, magnetism and transport properties
A García-Fuente, J Carrete, A Vega +1
We report a density-functional-theoretic study of the stability and electronic structure of two recently proposed borophene sheets with Pmmn symmetry and nonzero thickness. We then…
Unraveling the dominant phonon scattering mechanism in thermoelectric compound ZrNiSn
Ankita Katre, Jesús Carrete, Natalio Mingo
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacan…
High throughput thermal conductivity of high temperature solid phases: The case of oxide and fluoride perovskites
Ambroise van Roekeghem, Jesús Carrete, Corey Oses +2
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovsk…
Anomalous thermal conductivity and suppression of negative thermal expansion in ScF3
Ambroise van Roekeghem, Jesús Carrete, Natalio Mingo
The empty perovskite ScF3 exhibits negative thermal expansion up to 1100 K. We demonstrate that ab-initio calculations of temperature-dependent effective phonon spectra allow to qu…