Electronic Polarizabilities of Ions in Crystals

Tessman, Jack R.; Kahn, Arnold H.; Shockley, W.

doi:10.1103/physrev.92.890

Cited by 1,389 publications

(312 citation statements)

References 4 publications

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“…Furthermore, [41,42]. Since the Raman intensity of a vibrational mode is proportional to the square of the polarizability derivative with respect to the normal coordinate of the mode (e.g., bond stretching) [43], the Raman scattering cross section of Zr-O related vibrations is predictably significantly larger compared to silicate related bonds.…”

Section: Raman Spectroscopymentioning

confidence: 99%

A multi technique study of a new lithium disilicate glass-ceramic spray-coated on ZrO2 substrate for dental restoration

Möncke¹,

Ehrt²,

Πάλλες³

et al. 2017

Biomedical Glasses

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A multi technique study of a new lithium disilicate glass-ceramic spray-coated on ZrO 2 2 2 substrate for dental restoration https://doi.org/10.1515/bglass-2017-0004 Received May 05, 2017 revised Jul 07, 2017; accepted Aug 09, 2017 Abstract: An alkali niobate-silicate veneer ceramic for ZrO 2 -based dental restoration was developed and characterized for its physical properties and structure. The properties were adjusted for dental applications. The new lithium disilicate glass-ceramic VBK (sold as cerafusion or LiSi) can easily be applied by spray coating to any individually formed ZrO 2 -matrix and needs only one final tempering treatment. The surface of the glass-ceramic is very smooth. The color of the already translucent glass-ceramic can be adjusted to that of individual natural teeth. The structure of the glass-ceramic was studied by XRD and Raman spectroscopy as a function of heat-treatment and of spatial variations within the material and at its interfaces. ToF SIMS, SEM and thermal analysis techniques were applied to investigate the crystallization behavior and surface-interface reactions. XRD and Raman spectroscopy identified different crystalline phases in the amorphous glass matrix including Li 2 Si 2 O 5 , Li 2 SiO 3 , NaxLi (1−x) NbO 3 and Na 3 NbO 4 . The Raman spectrum of the amorphous matrix is dominated by the vibrational activity of the highly polarizable niobate units with a prominent feature at 865 cm −1 , assigned to Nb-O stretching in NbO 6 octahedra, which have non-bridging oxygen atoms and are connected to the silicate matrix rather than to other niobate polyhedra.

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Section: Raman Spectroscopymentioning

confidence: 99%

A multi technique study of a new lithium disilicate glass-ceramic spray-coated on ZrO2 substrate for dental restoration

Möncke¹,

Ehrt²,

Πάλλες³

et al. 2017

Biomedical Glasses

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“…80 The large difference between these two limits is caused by the change in the polarizability from 167.7 for neutral Na atom to 0.9 for Na + . Measurements of dielectric properties 81 and high-level calculations 82 demonstrate that the polarizability of NaCl solid is in fact closer to the sum of Na + and Cl − ions. Large changes in vdW parameters also occur for different oxidation states of metal atoms in molecules and solids.…”

Section: Conceptual Understanding Of Vdw Interactions In Molecules Anmentioning

confidence: 99%

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

2017

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Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials throughout chemistry, biology, physics, and materials science. These forces are quantum mechanical in origin and arise from electrostatic interactions between fluctuations in the electronic charge density. Here, we explore the conceptual and mathematical ingredients required for an exact treatment of vdW interactions, and present a systematic and unified framework for classifying the current first-principles vdW methods based on the adiabatic-connection fluctuation−dissipation (ACFD) theorem (namely the Rutgers−Chalmers vdW-DF, Vydrov−Van Voorhis (VV), exchange-hole dipole moment (XDM), Tkatchenko−Scheffler (TS), many-body dispersion (MBD), and random-phase approximation (RPA) approaches). Particular attention is paid to the intriguing nature of many-body vdW interactions, whose fundamental relevance has recently been highlighted in several landmark experiments. The performance of these models in predicting binding energetics as well as structural, electronic, and thermodynamic properties is connected with the theoretical concepts and provides a numerical summary of the state-of-the-art in the field. We conclude with a roadmap of the conceptual, methodological, practical, and numerical challenges that remain in obtaining a universally applicable and truly predictive vdW method for realistic molecular systems and materials.

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“…Bosch and Hoffmann tried to extend the concept of electronic polarizability of individual ions [148] in alkali metal halides to the corresponding hyperoxides by introducing anisotropic polarizabilities [149]. These authors have measured refractive indices and birefringence of NaO^ KO2, RbO^ and Cs02 in the visible region and at room tem perature using a double beam interference method.…”

Section: Optical Properties and Electronic Structure Of Alkali Metal mentioning

confidence: 99%

Recent results in solid state chemistry of ionic ozonides, hyperoxides, and peroxides

Hesse

Jansen

Schnick

1989

Progress in Solid State Chemistry

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Electronic Polarizabilities of Ions in Crystals

Cited by 1,389 publications

References 4 publications

A multi technique study of a new lithium disilicate glass-ceramic spray-coated on ZrO2 substrate for dental restoration

A multi technique study of a new lithium disilicate glass-ceramic spray-coated on ZrO2 substrate for dental restoration

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

Recent results in solid state chemistry of ionic ozonides, hyperoxides, and peroxides

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