Electron-phonon coupling and superconductivity in an alkaline earth hydride CaH$_6$ at high pressures

Abstract: Recently, an alkaline earth hydride CaH$6$ having a sodalitelike clathrate structure has been experimentally synthesized at megabar pressures with a maximum $T_c$ of 215 K, comparable to that of a rare earth hydride LaH${10}$. Here, based on first-principles calculations, we find that CaH$6$ exhibits a huge peak in the Eliashberg spectral function ${\alpha}^{2}F$ around the low-frequency region of H-derived phonon modes, in contrast to LaH${10}$ having a widely spreading spectrum of ${\alpha}^{2}F$ over the whole frequencies of H-derived phonon modes. It is revealed that the huge peak of ${\alpha}^{2}F$ in CaH$6$ is associated with an effective electron-phonon coupling (EPC) between low-frequency optical phonons and hybridized H 1$s$ and Ca 3$d$ states near the Fermi energy. As pressure increases, the strengthened H$-$H covalent bonding not only induces a hardening of optical phonon modes but also reduces the electron-phonon matrix elements related to the low-frequency optical modes, thereby leading to a lowering of the EPC constant. It is thus demonstrated that H-derived low-frequency phonon modes play an important role in the pressure-induced variation of $T_c$ in CaH$_6$. Furthermore, unlike the presence of two distinct superconducting gaps in LaH${10}$, CaH$_6$ is found to exhibit a single isotropic superconducting gap.