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

TL;DR

This paper presents a computational approach using Wannier functions to accurately calculate crystal field parameters and magnetic properties in rare-earth doped aluminum garnets, aligning well with experimental data.

Contribution

It introduces a novel method combining Wannier functions with atomic-like Hamiltonian calculations for detailed magnetic property prediction in doped garnets.

Findings

Calculated crystal field parameters match experimental data.

Magnetic g-tensors are accurately determined.

Method provides detailed insight into electron interactions in doped materials.

Abstract

Using the recently developed method we calculate the crystal field parameters in yttrium and lutetium aluminum garnets doped with seven trivalent Kramers rare-earth ions. We then insert calculated parameters into the atomic-like Hamiltonian taking into account the electron-electron, spin-orbit and Zeeman interactions and determine the multiplet splitting by the crystal field as well as magnetic $\hat{g}$ tensors. We compare calculated results with available experimental data.