EPR of Се3+ in the Rb2NaYF6 single crystal

Falin, M. L.; Latypov, V. A.; Leushin, A. M.; Кораблева, С. Л.

doi:10.1016/j.jallcom.2016.06.242

Cited by 4 publications

(2 citation statements)

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“…The presence of negative (ie, imaginary) frequencies in all iodide elpasolites, and in a number of chloride/bromide elpasolites, suggests structural instability of those compounds. Indeed, there have been numerous reports of cubic to tetragonal phase transitions for the Cs 2 Na Ln Br 6 group, in the range from 316 K ( Ln = La) to 173 K ( Ln = Gd) 39 and in some hexafluoroelpasolites, such as Rb 2 NaYF 6 40‐43 and Cs 2 KMnF 6 44 …”

Section: Results Of Calculations and Discussionmentioning

confidence: 99%

“…The lines are the guides to the eye only [Color figure can be viewed at wileyonlinelibrary.com]instability of those compounds. Indeed, there have been numerous reports of cubic to tetragonal phase transitions for the Cs 2 NaLnBr 6 group, in the range from 316 K (Ln = La) to 173 K (Ln = Gd)39 and in some hexafluoroelpasolites, such as Rb 2 NaYF 6[40][41][42][43] and Cs 2 KMnF 6 44.…”

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Effects of chemical composition on the structural stability, elastic, vibrational, and electronic properties of Cs₂NaLnX₆ (Ln = La…Lu, X = F, Cl, Br, I) elpasolites

Yang

Yan

et al. 2020

J. Am. Ceram. Soc.

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Elpasolite crystals are very important materials, both from the applied and fundamental points of view. Those elpasolites, which contain rare earth ions with a high atomic number Z, are very much suitable for the low-cost high-performance gamma-ray detection, applications in medicine, food industry, nuclear energy production, processing, and detection of nuclear proliferation. The thermal and structural stabilities are important parameters required for detecting applications, because the performance conditions for such devices are usually very harsh. Since it is widely believed that elpasolites may have even better detection properties, the lack of systematic studies on the elpasolites and thus the unavailability of reliable data on their physical properties and trends in their variation caused by chemical composition considerably hinders search for more efficient new materials. Therefore, to fill in this gap and provide with all essential information about a large number of elpasolites crystals, for the first time, the structural stability, elastic, vibrational, and electronic properties of 60 cubic elpasolite Cs 2 NaLnX 6 (Ln = La, …, Lu, X = F, Cl, Br, I) crystals were consistently calculated in the framework of the same computational approach based on the density functional theory (DFT). Variation of all calculated parameters (such as the lattice constants, elastic constants, Debye temperature, normal vibrational modes frequencies, Mulliken effective charges, bond populations, and band gaps) across the considered groups of crystals was analyzed and several trends, which are important 1490 | WU et al.

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Section: Results Of Calculations and Discussionmentioning

confidence: 99%

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confidence: 99%