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cond-mat.mtrl-sci2021
Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level
Kristian Berland, Ole Martin Løvvik, Rasmus Tranås
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimatio…
cond-mat.mtrl-sci2021
Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis
Rasmus Tranås, Ole Martin Løvvik, Oliver Tomic +1
Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT…