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Magnetic Properties of Novel Layered Disulfides CuCr0.99Ln0.01S2 (Ln = La…Lu).

ABSTRACT: The comprehensive study of the lanthanide-doped solid solutions CuCr_0.99Ln_0.01S₂ (Ln = La…Lu) magnetic properties was carried out using static magnetochemistry and differential scanning calorimetry techniques. It was shown that magnetic properties of CuCr_0.99Ln_0.01S₂ are significantly affected by the magnetic properties of the lanthanide ion. The magnetic susceptibility and the effective magnetic moment were found to deviate from the Curie-Weiss law in the temperature 90 K below and 50 K above the order-disorder transition at 695 K. The observed behavior of the temperature dependence of the effective magnetic moment in the order-disorder transition temperature region was described as a result of copper atoms redistribution over different types of the crystallographic sites.

SUBMITTER: Korotaev EV

PROVIDER: S-EPMC8434257 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Optical, Structural and Paramagnetic Properties of Eu-Doped Ternary Sulfides ALnS₂ (A = Na, K, Rb; Ln = La, Gd, Lu, Y).

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Establishing Cost-Effective Computational Models for the Prediction of Lanthanoid Binding in [Ln(NO3)]2+ (with Ln = La to Lu).

Project description:Evaluating the efficiency of predictive methods is critical to the processes of upscaling laboratory processes to full-scale operations on an industrial scale. With regard to separation of lanthanoids, there is a considerable motivation to optimize these processes because of immediate use in nuclear fuel cycle operations, nuclear forensics applications, and rare-earth metal recovery. Efficient predictive capabilities in Gibbs free energies of reaction are essential to optimize separations and ligand design for selective binding needed for various radiochemical applications such as nuclear fuel disposition and recycling of lanthanoid fission products into useful radioisotope products. Ligand design is essential for selective binding of lanthanoids, as separating contiguous lanthanoids is challenging because of the similar behavior these elements exhibit. Modeling including electronic structure calculations of lanthanoid-containing compounds is particularly challenging because of the associated computational cost encountered with the number of electrons correlated in these systems and relativistic considerations. This study evaluates the predictive capabilities of various ab initio methods in the calculation of Gibbs free energies of reaction for [Ln(NO3)]2+ compounds (with Ln = La to Lu), as nitrates are critical in traditional separation processes utilizing nitric acid. The composite methodologies evaluated predict Gibbs free energies of reaction for [Ln(NO3)]2+ compounds within 5 kcal mol-1 in most cases from the target method [CCSD(T)-FSII/cc-pwCV∞Z-DK3+SO] at a fraction of the computational cost.

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Erratum: Jary, V.; et al. Optical, Structural and Paramagnetic Properties of Eu-Doped Ternary Sulfides ALnS₂ (A = Na, K, Rb; Ln = La, Gd, Lu, Y). Materials 2015, 8, 6978-6998.

Project description:The Materials Editorial Office wishes to make the following erratum to this paper [1]. [...].

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