Investigation of the electronic structure, mechanical, and thermoelectric properties of novel semiconductor compounds: XYTe (X = Ti/Sc; Y = Fe/Co)

Abstract

We report the structural, mechanical, electronic, phonon, and thermoelectric properties of new XYTe (X= Ti/Sc; Y = Fe/Co) half-Heusler compounds by employing the first principles based DFT computation and Boltzmann...