Prediction of superconducting properties of CaB2 using anisotropic Eliashberg theory

Hyoung Joon Choi, Steven G. Louie, Marvin L. Cohen

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)


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.

Original languageEnglish
Article number064503
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number6
Publication statusPublished - 2009 Aug 7

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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