Soft-mode enhanced type-I superconductivity in LiPd 2 Ge

Abstract

The synthesis, crystal structure, and physical properties (magnetization, resistivity, heat capacity) in combination with theoretical calculations of the electronic structure and phonon properties are reported for intermetallic compounds LiPd 2 X ( X = Si, Ge, and Sn). LeBail refinement of powder x-ray diffraction data confirms that all compounds belong to the Heusler family (space group $\textit{F m-3m}$, No. 225). The lattice parameter increases with atomic size of X , and its value varies from $\textit{a}$ = 5.9059(4) Å for LiPd 2 Si and $\textit{a}$ = 6.0082(3)Å for LiPd 2 Ge, to $\textit{a}$ = 6.2644(1) Å for LiPd 2 Sn. The first compound, LiPd 2 Si, has apparently not been previously reported. All measured quantities demonstrate that LiPd 2 Ge exhibits superconductivity below $T_c$ = 1.96 K and the normal- and superconducting-state data indicate that it is a weak-strength type-I superconductor ($C/γT_c$ = 1.38) with electron-phonon coupling constant $λ_{e–p}$ = (0.53–0.56). LiPd 2 Si and LiPd 2 Sn are not superconducting above 1.68 K. The experimental observations are supported by theoretical calculations which show that LiPd 2 Ge has the highest computed $λ_{e–p}$ and $T_c$ of the group. A strong softening of the acoustic phonon mode is calculated, and in the case of X = Ge and Sn, imaginary phonon frequencies were computed. In this work, the soft mode is most pronounced in the case of LiPd 2 Ge, which suggests its correlation with superconductivity.