Study of electronic and transport properties of some topological semimetals XPtBi(X=Gd,Nd,Y) compounds

Abstract

We have reported the electronic and thermoelectric properties of rare-earth half-Heusler XPtBi(X = Gd,Nd,Y) topological semimetals(TSMs)compounds from the perspective of density functional theory. We have reported that the inclusion of spin orbit coupling (SOC) made more dense bands near fermi level which will be able to tune the electronic bands and well controlled twisting of the spin order which is mostly applicable to spintronic applications. Our results show that the band gap crossing is more near fermi level by the inclusion of SOC. We have reported that LSDA + U has strong effect on unfilled X-f states and hence shifts the bands towards Fermi level. We have found different topological states in these compounds in spin up and spin down states for GdPtBi, NdPtBi and YPtBi. We have further reported the transport properties of these TSMs with and without SOC in terms of figure of merit. Our results confirm that with the inclusion of SOCs in YPtBi power factor get enhanced appreciably for thermoelectric uses.