Ab initio studies of thermal and superconducting properties of Ti3M intermetallic compounds (M = Au, Pt and Ir)
V.S. Sathyakumari, S. Sankar and K. Mahalakshmi
The thermal and the superconducting properties of A15 superconducting compounds of Ti3M (Au, Pt, and Ir) have been investigated theoretically. The electronic, thermal and superconducting properties like electronic density of states, energy band structure, Fermi energy, cohesive energy, heat of formation, Debye temperature, specific heat coefficient, Gruneisen constant, electron-phonon coupling constant and transition temperature of these materials have been studied in terms of their Wigner-Seitz cell volumes. The studies were carried out by the tight-binding-linear–muffin-tin-orbital (TB-LMTO) method within atomic sphere approximation (ASA). The total energy as a function of volume has been studied for these compounds and their equilibrium lattice parameters and bulk moduli have been obtained. The calculated values are compared with the available result of literature data.
Keywords: Band structure, Density of states, Specific heat capacity, Electron-phonon coupling constant and Superconducting transition temperature.