Physical Review B

Calculations of the superconducting properties of 32 metals with Z49

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The results of self-consistent band-structure calculations and the measured Debye temperatures are used in conjunction with the theory of Gaspari and Gyorffy to determine the electron-phonon interaction, and the mass-enhancement factor for 32 metals with Z=1 to Z=49. A correction to which accounts for the overestimated d-f contribution is included in a manner consistent with the work of Boyer et al., and of Pettifor. The Coulomb pseudopotential * is found from the empirical formula of Bennemann and Garland, and is used with our calculated 's in the McMillan expression to calculate the superconducting transition temperature Tc for these materials. The calculations of are based on the self-consistent potentials generated by Morruzi et al. in which they have treated those metals that are noncubic in a fcc or bcc structure having the same density as the real material. Agreement between our calculations and experiment are generally good, with the exception of some of the non-fcc or -bcc materials. In particular our calculations are in excellent agreement with the Matthias rules. To the extent that one can generalize to compounds, our results show that this computational approach provides a reliable guide in the search for higher-Tc materials. © 1977 The American Physical Society.