Single-State Crystal Field Parametrization in the Cubic Symmetry Systems,Physica Status Solidi (B) - Basic Solid State Physics

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Single-State Crystal Field Parametrization in the Cubic Symmetry Systems
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-04-29 , DOI: 10.1002/pssb.202100057
Maciej Mulak ₁ , Jacek Mulak ₂

Affiliation

A single-state algebraic

H_{CF}

parametrization is applied to 47 free-ion triply ionized lanthanide electronic states that originate from 11 ions embedded in four various octahedral hosts, mainly in Cs₂NaLaCl₆ matrix. The obtained single-state

H_{CF}

parametrizations averaged over the considered |J⟩ states of 2J + 1 degeneracy adequately reproduce the conventional fitting parametrization, where as many pairs of the cubic B ₄₀ and B ₆₀ crystal field (CF) parameters as the states in the configuration are replaced by only one universal pair. This is the essence of the fitting procedure. The comparison between the single-state

H_{CF}

parametrizations and the corresponding fitted

H_{CF}

parametrization reveals the structure of anatomy of the fitting as well as the component states of the configuration giving an untypical contribution to the mean value. The single-state

H_{CF}

parametrization unveils directly not only the physical CF parameters of the state but also the host ligand strength, it means its position in the spectrochemical series.

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