Identification of the consequences of Pb-O chemical bond modification, Pb lone pair and Pb volatilization on the intrinsic and extrinsic physical properties of Ba1-Pb TiO3 (x ≤ 0–0.5)
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2021.158977
Abstract: Abstract In classical ferroelectric BaTiO3, inclusion of Pb at A-site, forms a unique system in terms of improvement in the physical properties and for investigation of several interesting aspects associated with the physical chemistry and… read more here.
Keywords: chemical bond; lone pair; bond modification; physical properties ... See more keywords
Chemical bond characteristics and infrared reflectivity spectrum of a novel microwave dielectric ceramic CaIn2O4 with near-zero τ
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the European Ceramic Society"
DOI: 10.1016/j.jeurceramsoc.2021.03.010
Abstract: Abstract Orthorhombic-structured CaIn2O4 ceramics with a space group Pca21 were synthesized via a solid-state reaction method. A high relative density (95.6 %) and excellent microwave dielectric properties (er ∼11.28, Qf = 74,200 GHz, τf ∼… read more here.
Keywords: chemical bond; infrared reflectivity; microwave dielectric; dielectric properties ... See more keywords
A review: A new insight for electronic polarizability and chemical bond strength in Bi2O3-based glasses
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Non-crystalline Solids"
DOI: 10.1016/j.jnoncrysol.2020.120365
Abstract: Abstract Bismuth oxide (Bi2O3)-based glasses showing outstanding properties such as high linear refractive indices, low glass transition temperatures, and high third-order nonlinear optical susceptibilities are promising materials for low temperature melting and photonic device applications.… read more here.
Keywords: chemical bond; based glasses; electronic polarizability; bi2o3 based ... See more keywords
Single Metal Atoms on Oxide Surfaces: Assessing the Chemical Bond through 17O Electron Paramagnetic Resonance
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of Chemical Research"
DOI: 10.1021/acs.accounts.2c00606
Abstract: Conspectus Even in the gas phase single atoms possess catalytic properties, which can be crucially enhanced and modulated by the chemical interaction with a solid support. This effect, known as electronic metal–support interaction, encompasses charge… read more here.
Keywords: metal atoms; electron paramagnetic; chemical bond; atoms ions ... See more keywords
Interfacial Chemical Bond Engineering in a Direct Z-Scheme g-C3N4/MoS2 Heterojunction.
Sign Up to like & getrecommendations! Published in 2023 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c21046
Abstract: The Z-scheme heterojunction shows great potential in photocatalysis due to its superior carrier separation efficiency and strong photoredox properties. However, how to regulate the charge separation at the nanometric interface of heterostructures still remains a… read more here.
Keywords: chemical bond; interfacial chemical; scheme; c3n4 mos2 ... See more keywords
Prediction of chemical bond breaking in insensitive high-energy energetic materials at high temperature and pressure
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Applied Physics"
DOI: 10.1063/5.0148260
Abstract: The bond breaking of energetic materials under the action of temperature and pressure has always been a key step in understanding the explosive mechanism of energetic materials. In this work, we use the mean square… read more here.
Keywords: bond breaking; chemical bond; temperature; pressure ... See more keywords
Bond-breaking induced Lifshitz transition in robust Dirac semimetal VAI3
Sign Up to like & getrecommendations! Published in 2020 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.1917697117
Abstract: Significance Understanding the relation between crystal structure and electronic properties is crucial for designing new quantum materials with desired functionality. So far, controlling a chemical bond is less considered as an effective way to manipulate… read more here.
Keywords: bond; chemical bond; lifshitz transition; dirac semimetal ... See more keywords
Dual adaptive sampling and machine learning interatomic potentials for modeling materials with chemical bond hierarchy
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review B"
DOI: 10.1103/physrevb.104.094310
Abstract: The development of reliable and flexible machine learning based interatomic potentials (ML-IPs) is becoming increasingly important in studying the physical properties of complex condensed matter systems. Besides the structure descriptor model for total energy decomposition,… read more here.
Keywords: chemical bond; machine learning; materials chemical; interatomic potentials ... See more keywords
Molecular Topology and the Surface Chemical Bond: Alternant Versus Nonalternant Aromatic Systems as Functional Structural Elements
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review X"
DOI: 10.1103/physrevx.9.011030
Abstract: The interaction of carbon-based aromatic molecules and nanostructures with metals can strongly depend on the topology of their π-electron systems. This is shown with a model system using the isomers azulene, which has a nonalternant… read more here.
Keywords: microscopy; chemical bond; surface chemical; topology ... See more keywords
Study of the Chemical Bond in Li2 – yFe1 – xMnxSiO4 (x = 0.0, 0.5, 1.0; y = 0.0, 2.0) by the Method of Computer Simulation
Sign Up to like & getrecommendations! Published in 2018 at "Glass Physics and Chemistry"
DOI: 10.1134/s1087659618050024
Abstract: The electron structure of Li2MnSiO4 and Li2FeSiO4 in a layered orthorhombic crystal structure of Pmn21 is studied by the electron density functional method. Using the analysis of the density of crystal orbital Hamilton populations (COHPs),… read more here.
Keywords: bond li2; chemical bond; bond; method ... See more keywords