Detection of Sub-Terahertz Raman Response and Nonlinear Optical Effects for Luminescent Yb(III) Complexes

A series of pentanary chalcogenoborates (A3X)[InB12(InQ4)3] (A = K, Rb, Cs; X = Cl, Br, I; Q = S, Se) were obtained by high-temperature solid-state reactions These salt-inclusion chalcogenides crystallize in the hexagonal space group P6322, a type of Kleinman-forbidden noncentrosymmetric structure Their structures feature a [InB12(InQ4)3] open framework built by InQ6 octahedra and InQ4 tetrahedra consolidated B12 cluster, which accomodates octahedral cavities for XA6 units They are second-harmonic generation active, and their optical properties were studied experimentally and theoretically This work can evoke more interest in chalcogenoborate-based second-order nonlinear optical materials

A Series of Pentanary Salt-Inclusion Chalcogenoborates Containing a B12Q12 (Q = S, Se) Cluster Exhibiting a Kleinman-Forbidden Frequency-Doubling Effect.

Potassium dihydrogen phosphate (KDP) is widely used in electro-optical switches and inverter crystals in Inertial confinement fusion (ICF). Ba substitute for K ( BaK )was found to be one of...

Study on the Optical Properties and Electronic Structures for the Ba-doped KH2PO4 Crystals

The effect of V single-doping on the defect formation energies, electronic structures, and optical properties of potassium dihydrogen phosphate (KH2PO4, KDP) crystals in tetragonal and orthorhombic phases has been investigated using first-principles calculations based on density functional theory (DFT). Meanwhile, we apply the HSE06 hybrid functional to correct the "band-edge" problem as well as the FNV correction method for the finite-size system to revise the defect formation energy. Our research reveals that V doping could lead to a marked expansion of the lattice at the defect sites, making the crystal susceptible to damage. The band gap of the V-KDP crystals is smaller than that of the perfect KDP crystals because the V-3d orbitals hybridize with the O-2p orbitals to create defective energy levels at the conduction band minimum (CBM). Furthermore, we used configuration coordinate diagrams (CCD) and optical spectra to analyze the optical properties of V defects and found absorption peaks at 6.01 eV (206 nm) in tetragonal KDP and 5.68 eV (218 nm) in orthorhombic KDP. The calculation results indicate that the quality of the KDP crystals can be enhanced by reducing the concentration of V-impurities, which can serve as a theoretical guide for the practical application of KDP. 

Electronic structures and optical properties of defective KDP with V-doped: A first-principles study

We use the DFT + U approach to investigate the properties of self-trapped holes (STHs) in silicon (Si)-doped potassium dihydrogen phosphate (KH2PO4) crystal. The calculated electronic structure and spin density indicate that the hole is trapped by an oxygen around the Si atom. The STH is stable under room temperature, as the self-trapped energy is as high as 0.50 eV. The optical properties of the localized and delocalized holes of KH2PO4-Si crystals are also calculated, and the results show that the emission energy of the STH [3.62 eV (343 nm)] is consistent with the experimental photoluminescence of KH2PO4 (342 nm), and the absorption peaks of the STH [3.58 eV (346 nm) and 5.56 eV (223 nm)] are located in the ultraviolet (UV) region, which indicates a close connection between the STH and the absorption band in the UV region. The absorption peak of the delocalized hole [3.44 eV (360 nm)] is consistent with the experimental absorption band (360 nm). Therefore, Si impurities result in UV absorption and a sharp decline of damage threshold in KH2PO4. 

Computational study of self-trapped hole in KH2PO4–Si crystal

The second harmonic generation (SHG) responses of the paraelectric and ferroelectric phases of KH2PO4 (KDP) were calculated by first-principles density functional theory (DFT) calculations, and the individual atom contributions to the SHG responses were analyzed by the atom response theory (ART). We show that the occurrence of static polarization does not enhance the SHG responses of the ferroelectric KDP, and that the Kleinman symmetry is reasonably well obeyed for the paraelectric phase, but not for the ferroelectric phase despite that the latter has a larger bandgap. This is caused most likely by the fact that the ferroelectric phase has lower-symmetry local structures than does the paraelectric phase. The contribution to the SHG response of an individual K+ ion is comparable to that of an individual O2− ion. The contributions of the O2− and K+ ions arise overwhelmingly from the polarizable parts of the electronic structure, namely, from the valence bands of the O-2p nonbonding states and from the conduction bands of the K-3d states.

/pdf/second-harmonic-generation-responses-of-kh2po4-importance-of-44mrzajxxl.pdf

Second harmonic generation responses of KH2PO4: importance of K and breaking down of Kleinman symmetry

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 <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Minghao Jia

Author Tools

Chat about Author

Papers

Second harmonic generation responses of KH2PO4: importance of K and breaking down of Kleinman symmetry