Ab initio investigation of the electronic, lattice dynamic and thermodynamic properties of ScCd intermetallic alloy

Abstract

The electronic structures, lattice dynamics and thermodynamic properties of rare-earth intermetallic ScCd alloy are studied by the first-principles plane-wave pseudopotential method within the generalized gradient approximation in the framework of density functional pertubation theory. The band structure, density of states, phonon dispersion frequencies, vibrational free energy Fvib, specific heat capacity CV and entropy are studied between 0 K and 1500 K. Finally, using the calculated phonon density of states, the thermodynamic properties are determined within the quasi-harmonic approximation and a value of 47.9 (J/mol · K) at 300 K for specific heat capacity of ScCd is predicted.