Yb3+ f-f excitations in NaYbSe2: benchmarking embedded-cluster quantum chemical schemes for 4f insulators
Abstract
S\!=\!1/2 triangular-lattice f-electron materials define a dynamic research area in condensed matter magnetism. In various Yb 4f13 triangular-lattice compounds, for example, spin-liquid ground states seem to be realized. Using ab initio quantum chemical methods, we here investigate how correlation effects involving the 4f electrons affect the on-site f-f excitation spectrum in NaYbSe2. The system is well suited for such a study since unambiguous inelastic neutron scattering data are available for the Yb3+ f-f transitions. The excitation energies obtained by configuration-interaction calculations with single and double substitutions agree within 3-4 meV with experimental values, which provides a not so expensive alternative to fitting experimental data at the model-Hamiltonian level in order to analyze f-center multiplet structures.
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