Fermi surface study of ScAu < inf > 2 < /inf > (Al, In) and ScPd < inf > 2 < /inf > (Sn, Pb) compounds

Abstract

A detailed study on the electronic structure and Fermi surface (FS) of superconducting Heusler compounds ScAu2(Al, In) and ScPd2(Sn, Pb) has been carried out using first principles electronic structure calculations. The spin orbit coupling is found to play a major role in understanding the band structure and FS. Analysis of the data shows the importance of spin orbit coupling effect in the above compounds. The bands which cross Fermi level (EF) are found to be dominated by the Sc dt2g-states. The calculated total density of states are in good agreement with the experimentally reported value for ScPd2Sn. Under compression we find a change in the Fermi surface topology of ScPd2Sn at V/V0 = 0.95 (pressure of?15 GPa), which is explained using the band structure calculations.