Understanding and exploring the functional modules (FMs) consisting of local atomic groups can promote the development of the materials with functional performances. Oxygen-containing tetrahedral modules are popular in deep-ultraviolet (DUV) optical materials, but their weak optical anisotropy is adverse to birefringence. Here, the fluorooxosulfate group is proved as a new birefringence-enhanced FM for the first time. The birefringence of fluorooxosulfates can be 4.8-15.5 times that of sulfates with the same metal cations while maintaining a DUV band gap. The polarizing microscope measurement confirms the birefringence enhancement by using the millimeter crystals experimentally. The theoretical studies from micro and macro levels further reveal a novel universal strategy that the fluorine induced anisotropic electronic distribution in fluorooxo-tetrahedral group is responsible for the enhancement of birefringence. This study will guide the future discovery of DUV optical materials with enlarged birefringence.

https://onlinelibrary.wiley.com/doi/pdf/10.1002/advs.202003594

Fluorine-Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study

Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size, shape, and doping. In this work, the combination of the CALYPSO code and density functional theory (DFT) optimization is employed to explore the structural properties of neutral and anionic Mg n + 1 and SrMg n (n = 2–12) clusters. The results exhibit that as the atomic number of Mg increases, Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap. By analyzing the binding energy, second-order energy difference and the charge transfer, it can be found the SrMg9 cluster with tower framework presents outstanding stability in a studied size range. Further, bonding characteristic analysis reveals that the stability of SrMg9 can be improved due to the strong s–p interaction among the atomic orbitals of Sr and Mg atoms.

Probing the structural and electronic properties of divalent metal Mg n+1 and SrMg n (n=2-12) clusters and their anions

Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size, shape, and doping. In this work, the combination of the CALYPSO code and density functional theory (DFT) optimization is employed to explore the structural properties of neutral and anionic Mg n + 1 and SrMg n ( n = 2–12) clusters. The results exhibit that as the atomic number of Mg increases, Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap. By analyzing the binding energy, second-order energy difference and the charge transfer, it can be found the SrMg 9 cluster with tower framework presents outstanding stability in a studied size range. Further, bonding characteristic analysis reveals that the stability of SrMg 9 can be improved due to the strong s–p interaction among the atomic orbitals of Sr and Mg atoms. 

Probing structural and electronic properties of divalent metal Mg n+1 and SrMg n (n = 2–12) clusters and their anions

Lone pair activity is an important factor to regulate the crystal structure symmetry and related optical response. Herein, a new type of hydrated bismuth fluoride, BiF3·H2O, was synthesized and characterized by a facile hydrothermal reaction. Obviously, the introduction of a water molecule significantly changed the coordination environment of Bi3+, thereby seriously changing the crystal structure of the compound BiF3. Compared with asymmetric BiFm fundamental building blocks in other compounds, BiF3·H2O possesses unprecedented near-isotropic BiF9 polyhedra and exhibits regulated birefringence values. Therefore, this work will contribute to the structural diversity of BimFn-based compounds and explore the development of new birefringent crystals.

From BiF3 to BiF3·H2O: diverse Bi(III) coordination for structural transformation and birefringence regulation

Prediction of Superhard BN$_{2}$ with High Energy Density

The stable geometry, electronic structures and magnetic behavior of the ScLi n (n=2~13) clusters have been investigated using particle swarm optimization (PSO) and density functional theory (DFT). The results show that these clusters adopt the 3D structures except for ScLi2, and ScLi12 and ScLi13 present cage-like structures. In analyses of the average binding energies, second-order difference of energies and fragmentation energies, ScLi12 cluster was identified as magnetic superatom. The magnetic moment of these clusters owns an oscillating curve of different cluster size, and their magnetic moments were further investigated using molecular orbitals and jellium model. Among ScLi n (n=2~13) clusters, ScLi12 has largest spin magnetic moments (3μB), and molecular orbitals of ScLi12 can be described as 1S21P61Dα 5Dβ2. Additionally, Mulliken population and AdNDP bonding analysis are discussed and the results reveal that the Sc atom and Li n atoms give equal contribution to the total magnetic moment, and atomic charges transfer between Sc atoms and Li atoms.

Structural evolution and magnetic properties of ScLi n (n = 2-13) clusters: A PSO and DFT investigation

Phosphates possess a relatively large UV/DUV cutoff edge, but these compounds usually have very small birefringence. Recently the Te2P2O9 crystal was synthesized and its birefringence was reported to be as large as 0.106 at 1013.98 nm. Herein, we investigated the electronic structure and optical properties of Te2P2O9 using the first-principles method. The obtained results are in good agreement with the experimental values. The Born effective charges and SHG density of Te2P2O9 show that the contribution to the birefringence and SHG response mainly originates from the TeO5 group. The electronic structures and optical response of Ba2TeO(PO4)2 and Te3O3(PO4)2 were also investigated for comparison. The results show that these two tellurium phosphates also possess a large birefringence similar to Te2P2O9. Also, the birefringence originates from the TeOx polyhedrons, which was confirmed by the real-space atom-cutting results and distortion indices.

/pdf/tellurium-oxygen-group-enhanced-birefringence-in-tellurium-39zkq4n335.pdf

Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation

The cage‐like structure enhanced magnetic moment in ScKn (n = 2–12) clusters: A first‐principles jointed particle swarm optimization investigation

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of {limit} columns in the table. Remove at least 1 column to add or create another one.

Yi Jiang

Author Tools

Chat about Author

Papers

Structural evolution and magnetic properties of ScLi n (n = 2-13) clusters: A PSO and DFT investigation

Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation

The cage‐like structure enhanced magnetic moment in ScKn (n = 2–12) clusters: A first‐principles jointed particle swarm optimization investigation