Electronic Structure, Lattice Dynamics, and Superconducting Properties of Mercury-Alkaline Earth Metal Compounds: a First-Principles Study

The electronic structure, lattice dynamics, and superconducting properties of SrHg and BaHg intermetallic compounds are investigated using plane wave pseudo-potential and linear response methods based on density functional theory. The ground state properties such as lattice parameters are in good agreement with previously reported results. The positive phonon frequencies reveal the stability of both compounds in B2 (CsCl-type) structure. The metallic nature of SrHg and BaHg is confirmed by the electronic band structure as well as phonon dispersion curves. The superconducting behavior described in terms of Eliashberg spectral function (α2F(ω)) and electron-phonon coupling constant (λ). The calculated values of superconducting transition temperatures (Tc) show good agreement with available experimental data.