This paper describes the application of neural network approaches to the discovery of new materials exhibiting thermoelectric properties. Thermoelectricity is the ability of a material to convert energy from heat to electricity. At present, only few materials are known to have this property to a deg...

The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the k⋅p method, while the temperature-dependent effective potential method w...