In their work, Junyang Liu and coauthors study the clustering of neodymium and other lanthanide dopants in optical CaF₂ crystals. Their main conclusions are based on density functional theory calculations, which are used to obtain formation energies for a large set of few-atom clusters of different size, shape and composition. This is potentially important work because a tailored clustering may enhance the performance of luminescent materials, in the case at hand the CaF₂:Nd laser gain medium. In this context, numerically predicting the kind of clusters that could be formed and their properties provides guidance for experimentalists willing to produce materials with enhanced performance. One type of clusters is found in La³⁺ or Gd³⁺ co-doped CaF₂:Nd, whereas another type of clusters is found when Y³⁺ or Lu³⁺ are used as co-dopant. In the second part of their study, the authors adventure into a daring assignment of individual spectral lines of the experimental Nd³⁺ emission to the occurrence of different clusters in doped crystals grown from mixtures with different compositions. The fundamental insights put forward by this work may be appealing for applications such as ultrafast and high-power near-infrared lasers.

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