A deep free energy model learns the SCHA free energy surface to enable high-throughput crystal structure prediction with finite-temperature and nuclear quantum effects, reproducing known La-Sc-H phases and discovering a new stable LaScH8 structure.
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Computational study finds polar optical phonon and ionized impurity scattering together set about 65% of the thermoelectric power factor in half-Heusler alloys at room temperature.
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Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
A deep free energy model learns the SCHA free energy surface to enable high-throughput crystal structure prediction with finite-temperature and nuclear quantum effects, reproducing known La-Sc-H phases and discovering a new stable LaScH8 structure.
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Carrier scattering considerations and thermoelectric power factors of half-Heuslers
Computational study finds polar optical phonon and ionized impurity scattering together set about 65% of the thermoelectric power factor in half-Heusler alloys at room temperature.