Superconducting properties of hypothetical simple hexagonal CaB2 are studied using the fully anisotropic Eliashberg formalism based on electronic and phononic structures and electron-phonon interactions, which are obtained from ab initio pseudopotential density-functional calculations. The superconducting transition temperature Tc, the superconducting energy gap Δ (k) on the Fermi surface, and the specific heat are obtained and compared with corresponding properties of MgB2. Our results suggest that CaB2 will have a higher Tc and a stronger two-gap nature, with a larger Δ (k) in the σ bands but a smaller Δ (k) in the π bands than MgB2.
|Physical Review B - Condensed Matter and Materials Physics
|Published - 2009 Aug 7
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics