Linear response study of strong electron-phonon coupling in yttrium under pressure

Linear response methods are applied to identify the increase in electron-phonon coupling in elemental yttrium that is responsible for its high superconducting critical temperature T-c, which reaches nearly 20 K at 115 GPa. While the evolution of the band structure and density of states is smooth and seemingly modest, there is strong increase in the 4d content of the occupied conduction states under pressure. We find that the transverse mode near the L point of the fcc Brillouin zone, already soft at ambient pressure, becomes unstable (in harmonic approximation) at a relative volume V/V-0=0.60 (P approximate to 42 GPa). The coupling to transverse branches is relatively strong at all high-symmetry zone boundary points X, K, and L. Coupling to the longitudinal branches is not as strong, but extends over more regions of the Brillouin zone and involves higher frequencies. Evaluation of the electron-phonon spectral function alpha F-2(omega) shows a very strong increase with pressure of coupling in the 2-8 meV range, with a steady increase also in the 8-20 meV range. These results demonstrates strong electron-phonon coupling in this system that can account for the observed range of T-c.