First-Principles Investigation Of The Electronic, Elastic And Thermodynamic Properties Of Superconducting Mgb2

The electronic structure, elastic properties, Debye temperature and thermal conductivity of MgB2 are investigated by using the first-principles density function theory within the generalized gradient approximation (GGA). The calculated elastic constants indicate that the MgB2 is mechanically stable. The shear modulus, Young's modulus, Poisson's ratio, sigma, the ratio B/G and universal anisotropy index are also calculated. Finally, the averaged sound velocity, longitudinal sound velocity, transverse sound velocity, Debye temperature and thermal conductivity are obtained.