Structural, elastic, thermodynamic and electronic properties of covellite, CuS

摘要: Abstract Covellite, the CuS, is a unique compound owing to both superconducting and metallic behavior at different temperatures. We model characterize elastic, electronic associated properties of CuS launching state-of-art first-principles calculations taking exchange correlation energy functionals based on gradient generalized approximation hybrid functionals. After settling crystal structure, we find elastic constants related mechanical constants. As satisfies stability criterion, so compute sound velocity, Debye temperature lower bound thermal conductivity also. The bands dispersion density states exhibit compound. isotropic anisotropic parts electron momentum are calculated by means Compton profiles. profile compared with our measurement deploying 5Ci 241Am spectrometer 59.54 keV gamma-rays good agreement found. anisotropies in directional profiles also presented. Mulliken population analysis performed see nature bonding occupied charges crystallographically distinct Cu S atoms CuS.