Ab Initio Investigation Of The Electronic, Lattice Dynamic And Thermodynamic Properties Of Sccd Intermetallic Alloy

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 F-vib specific heat capacity C-V 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.