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Atomistic origin of glass-like Zn4Sb3 thermal conductivity
X. Li, J. Carrete, J. Lin +2
Zinc antimony stands out among thermoelectrics because of its very low lattice thermal conductivity, close to the amorphous limit. Understanding the physical reason behind such an…
Understanding Phonon Scattering by Nano-Precipitates in Potassium-Doped Lead Chalcogenides
Zhao Wang, Xiaolong Yang, Dan Feng +8
We present a comprehensive experimental and theoretical study of phonon scattering by nanoprecipitates in potassium-doped PbTe, PbSe and PbS. We highlight the role of the precipita…
High-Throughput Calculations of Thermal Conductivity in Nanoporous Materials: The Case of Half-Heusler Compounds
Giuseppe Romano, Jesús Carrete, Alexie M. Kolpak +1
Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to add…
Thermal resistance of GaN/AlN graded interfaces
Ambroise van Roekeghem, Bjorn Vermeersch, Jesús Carrete +1
Compositionally graded interfaces in power electronic devices eliminate dislocations, but they can also decrease thermal conduction, leading to overheating. We quantify the thermal…
Ab initio lattice thermal conductivity of bulk and thin-film -AlO
Bonny Dongre, Jesús Carrete, Natalio Mingo +1
The thermal conductivities () of bulk and thin-film -AlO are calculated from first principles using both the local density approximation (LDA), and the generalized gr…
High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites
Ambroise van Roekeghem, Jesús Carrete, Stefano Curtarolo +1
Using finite-temperature phonon calculations and the Lyddane-Sachs-Teller relations, we calculate ab initio the static dielectric constants of 78 semiconducting oxides and fluoride…
Vibrational properties of metastable polymorph structures by machine learning
Fleur Legrain, Ambroise van Roekeghem, Stefano Curtarolo +3
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio mate…