Strong coupling superconductivity mediated by three-dimensional anharmonic phonons

Abstract

We investigate three-dimensional anharmonic phonons in tetrahedral symmetry and superconductivity mediated by these phonons. Three-dimensional anharmonic phonon spectra are calculated directly by solving Schr\"odinger equation and the superconducting transition temperature is determined by using the theory of strong coupling superconductivity assuming an isotropic gap function. With increasing the third-order anharmonicity $b$ of the tetrahedral ion potential, we find a crossover in the energy spectrum to a quantum tunneling regime. We obtain strongly enhanced transition temperatures around the crossover point. We also investigate the anharmonic effects on the Debye-Waller factor, the phonon spectral functions and the density profile, as a function of the anharmonicity $b$ and temperature. The isomorphic first-order transition observed in ${\text{KOs}}_{2}{\text{O}}_{6}$ is discussed in terms of the first excited state energy $\ensuremath{\Delta}$ and the coupling constant $\ensuremath{\lambda}$ in the strong coupling theory of superconductivity. Our results suggest the decrease in $\ensuremath{\lambda}$ and increase in $\ensuremath{\Delta}$ below the first-order transition temperature. We point out that the change in the oscillation amplitude $⟨{x}^{2}⟩$ and $⟨xyz⟩$ characterizes this isomorphic transition. The chemical trends of the superconducting transition temperature, $\ensuremath{\lambda}$, and $\ensuremath{\Delta}$ in the $\ensuremath{\beta}$-pyrochlore compounds are also discussed.