Electronic, thermal and superconducting properties of metallic CuS2 compound with pyrite structure: An ab initio study
K. Mahalakshmi, S. Sankar and V.S. Sathyakumari
A systematic study of electronic, thermal and superconducting properties such as the density of states (DOS), Fermi energies (EF), Debye temperature, electronic specific heat co-efficient, electron-phonon interaction parameter and super conducting transition temperature have been carried out using the results of ab initio studies of electronic bandstructure and related characteristics, for the CuS2 compound in cubic phase, under pressure using tight–binding linear muffin-tin orbital method (TB-LMTO) within local density approximation (LDA). The density of states (DOS) and Fermi energies (EF) are also calculated for various pressures. The calculated results are found to be in good agreement with available results in literature.
Keywords: Fermi energy, Density of states, Specific heat capacity, Debye temperature and Superconductivity.