Crystal field and magnetism with Wannier functions: rare-earth doped aluminum garnets

Using the recently developed method we calculated the crystal field parameters in yttrium and lutetium aluminum garnets doped with seven trivalent Kramers rare-earth ions. We then inserted calculated parameters into the atomic-like Hamiltonian taking into account the electron-electron, spin-orbit and Zeeman interactions and determined the multiplet splitting by the crystal field as well as magnetic ĝ tensors. We compared calculated results with available experimental data. Very good agreement with the spectroscopic data and qualitative agreement with experimental ĝ tensors was found.

Graphical AbstractNd:YAG, LuAG. Principal components of ĝ as a function of the hybridization parameter Δ. Enlarged symbols on the left side are experimental dataFigure optionsDownload full-size imageDownload as PowerPoint slide