Electronic and thermoelectric properties of topological half-Heusler compound LuPtBi: A First principles study

We have reported electronic and thermoelectric properties of non-centrosymmetric topological half-Heusler compound LuPtBi with LSDA and LSDA+SOC (Spin-orbit coupling) approximation which is implemented in density functional theory (DFT). Due to implication of spin-orbit coupling the degeneracy of electronic bands near the fermi level is removed and Density of states (DOS) gets decreased. Partial density of states showed significant contribution from Pt-d orbital to valence band and Lu-d orbital to conduction band. Slope of electronic band near fermi level signifies appreciable change in Seebeck co-efficient S[V/K] with LSDA+SOC approximation at temperature 760K.This makes LuPtBi as a promising candidate for thermoelectric applications.