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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Computationally-driven discovery of second harmonic generation in EuBa 3 (B 3 O 6 ) 3 through inversion symmetry breaking

Nonlinear optical (NLO) crystals with superior properties are significant for advancing laser technologies and applications. Introducing rare earth metals to borates is a promising and effective way to modify the electronic structure of a crystal to improve its optical properties in the visible and ultraviolet range. In this work, we computationally discover inversion symmetry breaking in EuBa 3 (B 3 O 6 ) 3 , which was previously identified as centric, and demonstrate noncentrosymmetry via synthesizing single crystals for the first time by the floating zone method. We determine the correct space group to be P 6¯. The material has a large direct bandgap of 5.56 eV and is transparent down to 250 nm. The complete anisotropic linear and nonlinear optical properties were also investigated with a d 11 of ∼0.52 pm/V for optical second harmonic generation. Further, it is Type I and Type II phase matchable. This work suggests that rare earth metal borates are an excellent crystal family for exploring future deep ultraviolet (DUV) NLO crystals. It also highlights how first principles computations combined with experiments can be used to identify noncentrosymmetric materials that have been wrongly assigned to be centrosymmetric.

He, Jingyang (ORCID:0000000238863659)↗
NASA NTRS1995

Covariant harmonic oscillators and coupled harmonic oscillators

It is shown that the system of two coupled harmonic oscillators shares the basic symmetry properties with the covariant harmonic oscillator formalism which provides a concise description of the basic features of relativistic hadronic features observed in high-energy laboratories. It is shown also that the coupled oscillator system has the SL(4,r) symmetry in classical mechanics, while the present formulation of quantum mechanics can accommodate only the Sp(4,r) portion of the SL(4,r) symmetry. The possible role of the SL(4,r) symmetry in quantum mechanics is discussed.

Han, Daesoo↗
DOE OSTI2017

Ferroelectric Polarization and Second Harmonic Generation in Supramolecular Cocrystals with Two Axes of Charge-Transfer

Ferroelectricity in organic materials remains a subject of great interest, given its potential impact as lightweight information storage media. Here we report supramolecular charge-transfer cocrystals formed by electron acceptor and donor molecules that exhibit ferroelectric behavior along two distinct crystallographic axes. The solid-state superstructure of the cocrystals reveals that a 2:1 ratio of acceptor to donor molecules assemble into nearly orthogonal mixed stacks in which the molecules are positioned for charge-transfer in face-to-face and edge-to-face orientations, held together by an extended hydrogen-bonding network. Polarization hysteresis was observed along the face-to-face and edge-to-face axes at room temperature. The noncentrosymmetric nature of the cocrystals, required to observe ferroelectric behavior, is demonstrated using second harmonic generation measurements. Furthermore, this finding suggests the possibility of designing supramolecular arrays in which organic molecules support multidimensional information storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SPHERICAL HARMONIC ANALYSES OF INTENSITY MAPPING POWER SPECTRA

Intensity mapping is a promising technique for surveying the large-scale structure of our universe from z = 0 to z ∼ 150, using the brightness temperature field of spectral lines to directly observe previously unexplored portions of our cosmic timeline. Examples of targeted lines include the 21 cm hyperfine transition of neutral hydrogen, rotational lines of carbon monoxide, and fine-structure lines of singly ionized carbon. Recent efforts have focused on detections of the power spectrum of spatial fluctuations, but have been hindered by systematics such as foreground contamination. This has motivated the decomposition of data into Fourier modes perpendicular and parallel to the line of sight, which has been shown to be a particularly powerful way to diagnose systematics. However, such a method is well-defined only in the limit of a narrow-field, flat-sky approximation. This limits the sensitivity of intensity mapping experiments, as it means that wide surveys must be separately analyzed as a patchwork of smaller fields. In this paper, we develop a framework for analyzing intensity mapping data in a spherical Fourier–Bessel basis, which incorporates curved sky effects without difficulty. We use our framework to generalize a number of techniques in intensity mapping data analysis from the flat sky to the curved sky. These include visibility-based estimators for the power spectrum, treatments of interloper lines, and the “foreground wedge” signature of spectrally smooth foregrounds.

79 ASTRONOMY AND ASTROPHYSICS↗