Crystalline Electronic Field in Rare-Earth Based Quasicrystal and Approximant: Analysis of Quantum Critical Au-Al-Yb Quasicrystal and Approximant (2203.10273v1)

Abstract: On the basis of the point charge model, we formulate the crystalline electronic field (CEF) Hamiltonian $H_{\rm CEF}$ in the rare-earth based quasicrystal (QC) and approximant crystal (AC) with ligand ions located at pseudo 5-fold configurations by using the operator equivalent method. By setting the total angular momentum $J=7/2$, the CEF in the quantum critical QC Au${51}$Al${34}$Yb${15}$ and the 1/1 AC Au${51}$Al${35}$Yb${14}$ is analyzed with consideration for the effect of Al/Au mixed sites. We find that the ratio of the valences of ligand ions $x=Z_{\rm Al}/Z_{\rm Au}$ plays an important role in characterizing the CEF ground state. As $x$ decreases from $x=3$, the 4f wave function of the CEF ground state with the flat shape lying in the mirror plane is deformed around $x\approx 0.8$ to the flat shape perpendicular to the pseudo 5-fold axis at $x=0$. The formulated $H_{\rm CEF}$ by $J$ is generally applicable to rare-earth-based QCs and ACs, which is useful to analyze the CEF.