425 citations · 2.7k across the 48 of their papers we have counts for
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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…