Electronic structure study of YNbTiO$$_6$$ and CaNb$$_2$$O$$_6$$ with actinide impurities using compound-tunable embedding potential method

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: March 27, 2025

Language: Английский

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Ab initio coupled cluster study of chemical shifts of X-ray emission lines in solids: pilot applications to ytterbium halides

Molecular Physics, Journal Year: 2025, Volume and Issue: unknown

Published: March 27, 2025

Language: Английский

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Excitation of the Th229 nucleus by a hole in the inner electronic shells

Physical review. A/Physical review, A, Journal Year: 2024, Volume and Issue: 109(4)

Published: April 5, 2024

The $^{229}\mathrm{Th}$ nucleus has a long-lived isomeric state ${A}^{*}$ at 8.338(24) eV [Kraemer et al., Nature (London) 617, 706 (2023)]. This is connected to the ground by an M1 transition. For hydrogen-like Th ion in $1s$ hyperfine structure splitting about 0.7 eV. means that interaction can mix nuclear with mixing coefficient $\ensuremath{\beta}$ of 0.03. If electron suddenly removed from this system, will be left mixed state. probability find equal ${\ensuremath{\beta}}^{2}\ensuremath{\sim}{10}^{\ensuremath{-}3}$. $2s$ effect roughly 2 orders magnitude smaller. An atom hole or shell similar atom, only short lifetime $\ensuremath{\tau}$. After filled, there nonzero Estimates are presented along discussion possible experiments on Th-doped xenotime-type orthophosphate crystals and other broad band-gap materials.

Language: Английский

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Quantum Chemical Study of the Electronic Structure of Ytterbium Halides

Moscow University Chemistry Bulletin, Journal Year: 2024, Volume and Issue: 79(4), P. 288 - 294

Published: Aug. 1, 2024

Language: Английский

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Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory

Molecular Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 24, 2024

Language: Английский

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