Mechanism of superconductivity in K3C60

G Chen; W A Goddard 3rd

doi:10.1073/pnas.90.4.1350

Mechanism of superconductivity in K3C60

Proc Natl Acad Sci U S A. 1993 Feb 15;90(4):1350-3. doi: 10.1073/pnas.90.4.1350.

Authors

G Chen¹, W A Goddard 3rd

Affiliation

¹ Materials and Molecular Simulation Center, California Institute of Technology, Pasadena, CA 91125, USA.

Abstract

Using electronic states and phonon states from the first-principles calculations and including both conventional electron-phonon charge coupling and Jahn-Teller coupling, we predict Tc and other superconducting properties. The only adjustable parameter in the theory is the screening length, Rsc. Using Rsc = 0.8-1.0 A, we find excellent agreement with experiment for Tc (16-18 K), pressure dependence of Tc (Delta Tc = -6 to -10 K for 1 GPa), and 12 C to 13 C isotope shift (alphaC = 0.2); experimental values: 19 K, -7 K, and 0.3, respectively.