Effects of rare-earth substitution on the stability and electronic structure of REZnOSb (REÂ =Â La-Nd, Sm-Gd) investigated via first-principles calculations

► As increasing the atomic number of the RE, the structural stability of REZnOSb decreases. ► Varying the rare-earth elements from La to Gd, the covalent interactions between [ZnSb] and [LaO] layer are enhanced by 4f-electrons. ► The electrical transport properties of REZnOSb could be improved using the large atomic number of the RE.