First-principles method justifying the Dieke diagram and beyond
نویسندگان
چکیده
We present a method to determine the model Hamiltonians treat rare-earth multiplets in solids from results of quasiparticle self-consistent \textit{GW} (QSGW) method. apply trivalent Eu compounds EuCl$_3$, EuN, and Eu-doped GaN after examining free ions. solve Hamiltonian by exact diagonalization. Our justify applying Dieke diagram ions solid, while its limitation is clarified. In particular, we show that crystal fields cause sizable breaking Russell-Saunders coupling.
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ژورنال
عنوان ژورنال: Physical review research
سال: 2023
ISSN: ['2643-1564']
DOI: https://doi.org/10.1103/physrevresearch.5.013111