Journal
PHYSICAL REVIEW B
Volume 80, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.064503
Keywords
ab initio calculations; calcium compounds; density functional theory; electron-phonon interactions; Fermi surface; pseudopotential methods; specific heat; strong-coupling superconductors; superconducting energy gap; superconducting materials; superconducting transition temperature
Funding
- KRF [KRF2007-314-C00075]
- KOSEF [R012007-000-20922-0]
- NSF [DMR07-05941]
- Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division
- U. S. Department of Energy [DE-AC02-05CH11231]
- KISTI [KSC-2008S02-0004]
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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 T-c, the superconducting energy gap Delta(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 T-c and a stronger two-gap nature, with a larger Delta(k) in the sigma bands but a smaller Delta(k) in the pi bands than MgB2.
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