An ab-initio study of electronic and thermodynamic properties of Ag-Sc intermetallics
S. Rameshkumar, V. Jayalakshmi and G. Jaiganesh
Electronic and thermodynamic properties of Ag-Sc (AgSc, Ag2Sc, and Ag4Sc) intermetallics are systematically studied using ab-initio calculations. For such a purpose, the Tight Binding Linear Muffin Tin Orbital (TB-LMTO) method was employed and local density approximation (LDA) is used for exchange and correlation. The total energy of these compounds is fitted into the Birch-Murnaghan equation of states for ground state properties. Energy band structure and density of states are presented and discussed with available results. Cohesive energy, the high temperature of formation, lattice constants, bulk modulus and its pressure derivative, Debye temperature, electronic and lattice specific heat coefficients are also calculated. The calculated results are in accord with other theoretical and experimental observations.
Keywords: Ag-Sc intermetallic alloys; Ab-initio calculations; Ground state properties; Specific heat capacity