Superconducting State Parameters of MgB2: Ab Initio Study

Harrison’s first principle pseudopotential (HFPP) technique in conjunction with BCS theory and McMillan’s formalism has been used for the investigation of superconducting state parameters viz., Coulomb pseudopotential μ ^∗, electron–phonon coupling strength λ, SC transition temperature T _C , interaction strength N ₀ V, semi band gap Δ, energy or mass renormalization parameter Z ₀ and isotope effect exponent δ. The ground state properties of MgB₂ have also been calculated employing full-potential linearized augmented plane wave (FLAPW) method. This enables us to estimate the equilibrium values of bulk modulus and its pressure derivative through optimization of the crystal structure of the system. We have also described the total density of state (DOS) and the partial DOS (PDOS) around the Fermi energy.