Ab-initio investigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX (X=Ba and Sr)

Ab-initio investigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX (X=Ba and Sr)
September 24, 2021 0 Comments

Digital buildings and thermoelectric properties of KBiBa and KBiSr half-Heusler compounds are investigated by utilizing the mixed framework of first-principles and semi-classical Boltzmann transport idea. Elastic and phonon properties calculations reveal that these compounds are mechanically and dynamically secure. Band buildings calculations, utilizing the TB-mBJ potential together with spin-orbit coupling, present that KBiBa and KBiSr …