Calculations of Superconducting Properties in Yttrium and Calcium under High Pressure

ORAL

Abstract

We have used first-principles electronic structure calculations to generate the bulk modulus as a function of volume as well as the densities of states and scattering phase shifts at the Fermi level. These quantities were used in conjunction with the rigid-muffin-tin theory of Gaspari and Gyorffy and the McMillan theory to determine the electron-phonon coupling and the superconducting transition temperature for Yttrium and Calcium under high pressures. Our results provide a good interpretation of the measured increase of $T_{c}$ in these metals.

*Supported by the Office of Naval Research.

Authors

  • Dimitrios Papaconstantopoulos

    • Department of Computational and Data Sciences, George Mason University, Fairfax VA
    • George Mason University
  • Lei Shi

    • Department of Computational and Data Sciences, George Mason University, Fairfax VA
  • Michael Mehl

    • Center for Computational Materials Science, Naval Research Laboratory, Washington DC