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使用复合可调嵌入势方法对含锕系杂质的YNbTiO[化学式：见原文]和CaNb[化学式：见原文]O[化学式：见原文]进行电子结构研究。

Electronic structure study of YNbTiO[Formula: see text] and CaNb[Formula: see text]O[Formula: see text] with actinide impurities using compound-tunable embedding potential method.

作者信息

Maltsev Daniil, Lomachuk Yuriy, Shakhova Vera, Mosyagin Nikolai, Kozina Daria, Titov Anatoly

机构信息

Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Center "Kurchatov Institute" (NRC "Kurchatov Institute" - PNPI), mkr. Orlova roscha, 1, Leningrad district, 188300, Gatchina, Russian Federation.

出版信息

Sci Rep. 2025 Mar 27;15(1):10645. doi: 10.1038/s41598-025-94297-3.

DOI:10.1038/s41598-025-94297-3
PMID:40148417
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11950246/
Abstract

The compound-tunable embedding potential (CTEP) method is applied to study actinide substitutions in the niobate crystals YNbTiO[Formula: see text] and CaNb[Formula: see text]O[Formula: see text]. Two one-center clusters are built and centered on Y and Ca, and 20 substitutions of Y and Ca with U, Np, Pu, Am, and Cm were made in four different oxidation states for each cluster. Geometry relaxation is performed for each resulting structure, and electronic properties are analyzed by evaluating the spin density distribution and chemical shifts of X-ray emission spectra. Though the studied embedded clusters with actinides having the same oxidation state are found in general to yield similar local structure distortions, for Am, Cm and Pu in high "starting" oxidation states the electron transfer from the environment was found, resulting in decrease of their oxidation states. The U substitutions are additionally studied with the use of multi-center models, which can provide both more structural and electronic relaxation and also include charge-compensating vacancies. For "starting" U[Formula: see text] case, the decrease in the oxidation state similar to that of Am[Formula: see text] and Cm[Formula: see text] in one-center clusters is observed in our calculations but in a different way, while for "starting" U[Formula: see text] state the reverse process takes place, resulting in an increase in the oxidation state of uranium to U[Formula: see text]. It is known experimentally that the Nb and Ti atoms in YNbTiO[Formula: see text] are statistically distributed and occupy the same Wyckoff positions. With the CTEP method, it is possible to simulate to a certain extent the effects of such random distribution on the basis of perfect crystal calculation by performing Ti↔Nb substitutions in the embedded clusters. The results were compared to those obtained using the special quasirandom structures (SQS) method with structural relaxation for the single and double cell.

摘要

采用复合可调嵌入势（CTEP）方法研究铌酸盐晶体YNbTiO₄和CaNb₂O₆中的锕系元素取代。构建了两个以Y和Ca为中心的单中心簇，并对每个簇中的Y和Ca分别用U、Np、Pu、Am和Cm进行了20种不同氧化态的取代。对每个得到的结构进行几何优化，并通过评估自旋密度分布和X射线发射光谱的化学位移来分析电子性质。尽管发现具有相同氧化态的含锕系元素的嵌入簇通常会产生相似的局部结构畸变，但对于处于高“起始”氧化态的Am、Cm和Pu，发现有来自环境的电子转移，导致其氧化态降低。还使用多中心模型对U取代进行了额外研究，该模型既能提供更多的结构和电子弛豫，还包括电荷补偿空位。对于“起始”U⁴⁺情况，在我们的计算中观察到与单中心簇中Am⁵⁺和Cm⁵⁺类似的氧化态降低，但方式不同，而对于“起始”U³⁺态，情况则相反，导致铀的氧化态增加到U⁴⁺。实验已知YNbTiO₄中的Nb和Ti原子是统计分布的，占据相同的Wyckoff位置。利用CTEP方法，通过在嵌入簇中进行Ti↔Nb取代，在一定程度上可以基于完美晶体计算模拟这种随机分布的影响。将结果与使用特殊准随机结构（SQS）方法对单胞和双胞进行结构弛豫得到的结果进行了比较。

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2
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum.
J Chem Phys. 2023 Sep 21;159(11). doi: 10.1063/5.0159246.
3
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4
A first-principles-based high fidelity, high throughput approach for the design of high entropy alloys.一种基于第一性原理的高保真、高通量高熵合金设计方法。
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5
Charge transfer from Eu to trivalent lanthanide co-dopants: Systematic behavior across the series.从铕到三价镧系共掺杂剂的电荷转移：整个系列的系统行为。
J Chem Phys. 2021 Feb 14;154(6):064704. doi: 10.1063/5.0037992.
6
Compound-tunable embedding potential: which oxidation state of uranium and thorium as point defects in xenotime is favorable?
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7
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8
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J Chem Theory Comput. 2020 Jan 14;16(1):366-384. doi: 10.1021/acs.jctc.9b00957. Epub 2019 Dec 12.
9
Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods.密度泛函理论方法预测的无机分子基态气相结构
ACS Omega. 2017 Nov 29;2(11):8373-8387. doi: 10.1021/acsomega.7b01203. eCollection 2017 Nov 30.
10
Projection-Based Wavefunction-in-DFT Embedding.基于投影的波函数密度泛函嵌入。
Acc Chem Res. 2019 May 21;52(5):1359-1368. doi: 10.1021/acs.accounts.8b00672. Epub 2019 Apr 10.