[This corrects the article DOI: 10.1021/acsomega.0c05384.].
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http://dx.doi.org/10.1021/acsomega.1c04288 | DOI Listing |
Inorg Chem
December 2024
Canadian Nuclear Laboratories, Chalk River Laboratories, Chalk River, ON K0J1J0, Canada.
We investigate the trapping properties of iodine, cesium, and tellurium in uranium dioxide, using the Hubbard-corrected density functional theory (DFT+). In order to avoid the metastable states inherent to this method, we use the occupation matrix control (OMC) scheme, which also allows us to monitor the oxidation states of the different species. The most favorable trapping sites, oxidation states, and solubility of I, Cs, and Te are evaluated in stoichiometric UO.
View Article and Find Full Text PDFMicron
December 2024
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China; School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China. Electronic address:
Nat Commun
November 2024
Yunnan Key Laboratory of Electromagnetic Materials and Devices, National Center for International Research on Photoelectric and Energy Materials, School of Materials and Energy, Yunnan University, Kunming, P. R. China.
CuInPS (CIPS) is an emerging 2D ferroelectric material known for disrupting spatial inversion symmetry due to Cu(I) position switching. Its ferroelectricity strongly relies on the Cu(I) atom/ion occupation ordering and dynamics. Nevertheless, the accurate Cu(I) occupations and correlated migration dynamics under the externally applied energy, which are key to unlocking ferroelectric properties, remain controversial and unresolved.
View Article and Find Full Text PDFSmall
November 2024
Key Laboratory of Flexible Electronics & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, 30 South Puzhu Road, Nanjing, 211816, China.
The Peierls distortion plays an essential role in governing the in-plane ferroelectricity and nonlinear optical characteristics of anisotropic niobium oxide dihalides, such as NbOCl and NbOI. Despite its significance, experimental investigation into the structural, optical, and ferroelectric properties of NbOBr has been lacking. Here, the successful fabrication of centimeter-sized, high-quality NbOBr single crystals, enabling direct observation of Peierls distortion using aberration-corrected scanning transmission electron microscopy, is reported.
View Article and Find Full Text PDFNano Lett
November 2024
Beijing Advanced Innovation Center for Intelligent Robots and Systems and School of Medical Technology, Beijing Institute of Technology, Beijing 100081, China.
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