Electron and Phonon Band-Structure Calculations for the Antipolar SrPt

概要

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SrPt<inf>3</inf>P has recently been reported to exhibit superconductivity with T_{\text{c}} = 8.4 K. To explore its superconducting mechanism, we have performed electron and phonon band calculations based on the density functional theory, and found that the superconductivity in SrPt<inf>3</inf>P is described well by the strong coupling phonon-mediated mechanism. We have demonstrated that superconducting charge carriers come from pd\pi-hybridized bands between Pt and P ions, which couple to low energy ({\sim}5 meV) phonon modes confined on the ab in-plane. These in-plane phonon modes, which do not break antipolar nature of SrPt<inf>3</inf>P, enhance both the electron--phonon coupling constant \lambda and the critical temperature T_{\text{c}}. There is no hint of a specific phonon softening feature in the phonon dispersion, and the effect of the spin--orbit coupling on the superconductivity is found to be negligible.
2013-05-15