Comparative Interrelationship of the Structural, Nonlinear-Optical and Other Acentric Properties for Oxide, Borate and Carbonate Crystals

Abstract

Abstract:The structure and the maximal nonlinear optical (NLO) susceptibility χ (2) are tabulated for more 700 acentric binary oxides, 220 crystals of simple, binary and complex borates and for the same set of 110 carbonates, tartrates, formates, oxalates, acetates and fluoride-carbonates used in ultraviolet and deep ultraviolet optoelectronics. According to the chemical formula, the structural symbols of these crystals have been plotted on the plane of two minimal oxide bond lengths (OBL). It is shown that acentric crystals are positioned on such plane inside the vertical, horizontal and slope intersected ellipses of "acentricity". The oxide and borate crystals with moderate NLO susceptibility are found in the central parts of these ellipses intersection and, with low susceptibility, on top, at the bottom and border of the ellipses rosette. The nonpolar fluoride-carbonate crystals with high NLO susceptibility are found in the curve-side rhombic parts of the slope ellipse of "acentricity". The unmonotonous fuzzy dependence "χ (2) " on the OBL of these crystals is observed, and their clear-cut taxonomy on compounds with π-or σ-oxide bonds is also established. It is shown that the correlations of χ (2) with other acentric properties are nonlinear for the whole set of the oxide crystals having their clear maximum at a certain value of the piezoelectric or electro-optic coefficient. The correlation "hardness-thermoconductivity-fusibility" is plotted for oxide crystals, part of which is used at the creation of self-frequency-doubling solid state lasers.

Computational Prediction of Ferro‐ and Piezoelectricity in Lead‐Free Oxyhydrides Ln2H4O (Ln = Y, La)

“…Comparison with the data gathered in ref. [] indicates that the most of polar phases of Table exhibit a spontaneous polarization typical for ferroelectric materials. Moreover, the factors that prescribe the acentric configuration of both monoclinic modifications are almost ideal for establishing the long‐range ferroelectric order.…”

Discovering Ferro- and Piezoelectricity in Lead-Free Oxyhydrides Ln2H4O (Ln = Y, La)

“…Comparison with the data gathered in Ref. [20] indicates that the most of polar phases of The dielectric gap E g was modeled in [17] by using HSE06 hybrid functional scheme [18,19].…”

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

“…The literature contains numerous review articles devoted to recent advances in crystal engineering [8,9], design of functional organic (see, for example, Refs. [10][11][12][13]) and inorganic [14,15] materials, and the development of software for analysis of molecular crystals [16][17][18]. However, in my opinion knowledge-based analysis and corresponding software are still insufficiently used by chemists, who often analyze relations between functional properties and intermolecular interactions on the level of bond geometry and Figures of crystal packing.…”