Two stage pressure-induced Yb valence change in the Hexagonal Laves Phase YbAg$_2$: Investigation by time differential perturbed angular $γ$-$γ$ correlation spectroscopy method and density functional calculations (1711.02888v1)

Abstract: We have studied the C14 hexagonal Laves phase of YbAg$_2$ at normal conditions and under external pressure up to 19 GPa by the time-differential perturbed angular $\gamma-\gamma$ correlation spectroscopy (TDPAC) using $^{111}$Cd probe nuclei. Under pressure the valence of Yb undergoes a two stage transition from 2.8 to 3. The two stage scenario is characterized by two distinct quadrupole frequencies of $^{111}$Cd probes in silver sublattice, monotonically increasing with pressure and saturating at 8 and 16 GPa. Our experimental data are compared with the density functional studies of the electron band structure of YbAg$_2$, whose results are used for discussion and interpretation of these experiments. We have found that there are two different electric field gradients at inequivalent silver sites and that $4d$-states of silver participate in metal bonding, allowing for the formation of the hexagonal Laves phase.