Search NASA⌕ Search

SEARCH · Search NASA

Results for “SELECTION RULES”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors

The surface structures of ionic zinc-blende CdTe (001), (110), (111), and (211) surfaces are systematically studied by first-principles density functional calculations. Based on the surface structures and surface energies, we identify the detrimental twinning appearing in molecular beam epitaxy (MBE) growth of II-VI compounds as the (111) lamellar twin boundaries. To avoid the appearance of twinning in MBE growth, we propose the following selection rules for choosing optimal substrate orientations: (1) the surface should be nonpolar so that there is no large surface reconstructions that could act as a nucleation center and promote the formation of twins; (2) the surface structure should have low symmetry so that there are no multiple equivalent directions for growth. These straightforward rules, in consistent with experimental observations, provide guidelines for selecting proper substrates for high-quality MBE growth of II-VI compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Nonlinear optical selection rule based on valley-exciton locking in monolayer ws 2

Optical selection rules fundamentally determine the optical transitions between energy states in a variety of physical systems, from hydrogen atoms to bulk crystals such as gallium arsenide. These rules are important for optoelectronic applications such as lasers, energy-dispersive X-ray spectroscopy, and quantum computation. Recently, single-layer transition metal dichalcogenides have been found to exhibit valleys in momentum space with nontrivial Berry curvature and excitons with large binding energy. However, there has been little study of how the unique valley degree of freedom combined with the strong excitonic effect influences the nonlinear optical excitation. Here in this paper, we report the discovery of nonlinear optical selection rules in monolayer WS 2 , an important candidate for visible 2D optoelectronics because of its high quantum yield and large direct bandgap. We experimentally demonstrated this principle for second-harmonic generation and two-photon luminescence (TPL). Moreover, the circularly polarized TPL and the study of its dynamics evince a sub-ps interexciton relaxation (2p → 1s). The discovery of this new optical selection rule in a valleytronic 2D system not only considerably enhances knowledge in this area but also establishes a foundation for the control of optical transitions that will be crucial for valley optoelectronic device applications such as 2D valley-polarized THz sources with 2p-1s transitions, optical switches, and coherent control for quantum computing.

2D materials↗
DOE OSTI2015

Communication: The H{sub 2}@C{sub 60} inelastic neutron scattering selection rule: Expanded and explained

Recently [M. Xu et al., J. Chem. Phys. 139, 064309 (2013)], an unexpected selection rule was discovered for the title system, contradicting the previously held belief that inelastic neutron scattering (INS) is not subject to any selection rules. Moreover, the newly predicted forbidden transitions, which emerge only in the context of coupled H{sub 2} translation-rotation (TR) dynamics, have been confirmed experimentally. However, a simple physical understanding, e.g., based on group theory, has been heretofore lacking. This is provided in the present paper, in which we (1) derive the correct symmetry group for the H{sub 2}@C{sub 60} TR Hamiltonian and eigenstates; (2) complete the INS selection rule, and show that the set of forbidden transitions is actually much larger than previously believed; and (3) evaluate previous theoretical and experimental results, in light of the new findings.

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

Angular dependence of Raman scattering selection rules for long-wavelength optical phonons in short-period GaAs/AlAs superlattices

The angular dependence of Raman scattering selection rules for optical phonons in short-period (001) GaAs/AlAs superlattices is calculated and experimentally studied. Experiments are performed using a micro-Raman setup, in the scattering geometry with the wavevectors of the incident and scattered light lying in the plane of superlattices (so-called in-plane geometry). Phonon frequencies are calculated using the Born model taking the Coulomb interaction into account in the rigid-ion approximation. Raman scattering spectra are calculated in the framework of the deformation potential and electro-optical mechanisms. Calculations show an angular dependence of the selection rules for optical phonons with different directions of the wavevectors. Drastic differences in the selection rules are found for experimental and calculated spectra. Presumably, these differences are due to the Fröhlich mechanism in Raman scattering for short-period superlattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

On a class of selection rules without group actions in field theory and string theory

We discuss a class of selection rules which i) do not come from group actions on fields, ii) are exact at tree level in perturbation theory, iii) are increasingly violated as the loop order is raised, and iv) eventually reduce to selection rules associated with an ordinary group symmetry. We start from basic field-theoretical examples in which fields are labeled by conjugacy classes rather than representations of a group, and discuss generalizations using fusion algebras or hypergroups. We also discuss how such selection rules arise naturally in string theory, such as for non-Abelian orbifolds or other cases with non-invertible worldsheet symmetries.

Kaidi, Justin (ORCID:0000000161440729)↗
DOE OSTI2021

Selection rules and dynamic magnetoelectric effect of the spin waves in multiferroic Bi Fe O 3

Here, we report the magnetic-field dependence of the THz absorption and nonreciprocal directional dichroism spectra of BiFeO 3 measured on the three principal crystal cuts for fields applied along the three principal directions of each cut. From the systematic study of the light polarization dependence, we deduced the optical selection rules of the spin-wave excitations. Our THz data, combined with small-angle neutron scattering results showed that (i) an in-plane magnetic field rotates the q vectors of the cycloids perpendicular to the magnetic field and (ii) the selection rules are mostly determined by the orientation of the q vector with respect to the electromagnetic fields. We observed a magnetic field history-dependent change in the strength and the frequency of the spin-wave modes, which we attributed to the change of the orientation and the length of the cycloidal q vector, respectively. Finally, we compared our experimental data with the results of linear spin-wave theory that reproduces the magnetic-field dependence of the spin-wave frequencies and most of the selection rules, from which we identified the spin-polarization coupling terms relevant for the optical magnetoelectric effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Unifying Optical Selection Rules for Excitons in Two Dimensions: Band Topology and Winding Numbers

Here, we demonstrate that band topology can dramatically change the photophysics of two-dimensional semiconductors. For systems in which states near the band extrema are of multicomponent character, the spinors describing these components (pseudospins) can pick up nonzero winding numbers around the extremal k point. In these systems, we find that the strength and required light polarization of an excitonic optical transition are dictated by the optical matrix element winding number, a unique and heretofore unrecognized topological characteristic. We highlight these results in three gapped graphene systems—monolayer graphene with inequivalent sublattices and biased bi- and trilayer graphene, where the pseudospin textures manifest into nontrivial optical matrix element winding numbers associated with different valley and photon circular polarization. This winding-number physics leads to novel exciton series and optical selection rules, with each valley hosting multiple bright excitons coupled to light of different circular polarization. This valley-exciton selective circular dichroism can be unambiguously detected using optical spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Observation of the helicity-selection-rule suppressed decay of the χ c 2 charmonium state

The decays of χ c 2 → K + K - π 0 , K S K ± π ∓ , and π + π - π 0 are studied with the ψ ( 3686 ) data samples collected with the Beijing Spectrometer (BESIII). For the first time, the branching fractions of χ c 2 → K*$\bar{K}$ , χ c 2 → $a_2^±$(1320)π ∓ /$a_2^0$(1320)π 0 , and χ c 2 → ρ( 770 ) ± π ∓ are measured. Here, K*$\bar{K}$ denotes both K* ± K ∓ and its isospin-conjugated process K* 0 $\bar{K}$ 0 +c.c., and K* denotes the resonances K*(892), $K_2^*$(1430), and $K_3^*$(1780). The observations indicate a strong violation of the helicity selection rule in χ c 2 decays into vector and pseudoscalar meson pairs. The measured branching fractions of χ c 2 → K*(892)$\bar{K}$ are more than ten times larger than the upper limit of χ c 2 → ρ ( 770 ) ± π ∓ , which is so far the first direct observation of a significant U -spin symmetry breaking effect in charmonium decays.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Cosmic selection rule for the glueball dark matter relic density

Here, we point out a unique mechanism to produce the relic abundance for the glueball dark matter from a gauged SU(N) d hidden sector which is bridged to the standard model sector through heavy vectorlike quarks colored under gauge interactions from both sides. A necessary ingredient of our assumption is that the vectorlike quarks, produced either thermally or nonthermally, are abundant enough to dominate the universe for some time in the early universe. They later undergo dark color confinement and form unstable vectorlike-quarkonium states which annihilate decay and reheat the visible and dark sectors. The ratio of entropy dumped into two sectors and the final energy budget in the dark glueballs is only determined by low energy parameters, including the intrinsic scale of the dark SU(N) d , Λ d , and number of dark colors, N d , but depend weakly on parameters in the ultraviolet such as the vectorlike quark mass or the initial condition. We call this a cosmic selection rule for the glueball dark matter relic density.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Phase Selection Rules of Multi‐Principal Element Alloys

Abstract Computational prediction of phase stability of multi‐principal element alloys (MPEAs) holds a lot of promise for rapid exploration of the enormous design space and autonomous discovery of superior structural and functional properties. Regardless of many plausible works that rely on phenomenological theory and machine learning, precise prediction is still limited by insufficient data and the lack of interpretability of some machine learning algorithms, e.g., convolutional neural network. In this work, a comprehensive approach is presented, encompassing the development of a complete dataset that contains 72 387 density functional theory calculations, as well as a predictive global phenomenological descriptor. The phase selection descriptor, based on atomic electronegativity and valence electron concentration, significantly outperforms the widely used valence electron concentration, excelling in both accuracy (with an f1 score of 63% compared to 47%) and its ability to predict the HCP phase (0.48 recall compared to 0). The comprehensive data mining on the global design space of 61 425 quaternary MPEAs made from 28 possible metals, together with the phenomenological theory and physical interpretation, will set up a solid computational science foundation for data‐driven exploration of MPEAs.

Chemistry↗
DOE OSTI2019

A Selection Rule for Hydrofluoroether Electrolyte Cosolvent: Establishing a Linear Free‐Energy Relationship in Lithium–Sulfur Batteries

Abstract Hydrofluoroethers (HFEs) have been adopted widely as electrolyte cosolvents for battery systems because of their unique low solvating behavior. The electrolyte is currently utilized in lithium‐ion, lithium–sulfur, lithium–air, and sodium‐ion batteries. By evaluating the relative solvating power of different HFEs with distinct structural features, and considering the shuttle factor displayed by electrolytes that employ HFE cosolvents, we have established the quantitative structure–activity relationship between the organic structure and the electrochemical performance of the HFEs. Moreover, we have established the linear free‐energy relationship between the structural properties of the electrolyte cosolvents and the polysulfide shuttle effect in lithium–sulfur batteries. These findings provide valuable mechanistic insight into the polysulfide shuttle effect in lithium–sulfur batteries, and are instructive when it comes to selecting the most suitable HFE electrolyte cosolvent for different battery systems.

Su, Chi‐Cheung↗
DOE OSTI2019

A Selection Rule for Hydrofluoroether Electrolyte Cosolvent: Establishing a Linear Free‐Energy Relationship in Lithium–Sulfur Batteries

Abstract Hydrofluoroethers (HFEs) have been adopted widely as electrolyte cosolvents for battery systems because of their unique low solvating behavior. The electrolyte is currently utilized in lithium‐ion, lithium–sulfur, lithium–air, and sodium‐ion batteries. By evaluating the relative solvating power of different HFEs with distinct structural features, and considering the shuttle factor displayed by electrolytes that employ HFE cosolvents, we have established the quantitative structure–activity relationship between the organic structure and the electrochemical performance of the HFEs. Moreover, we have established the linear free‐energy relationship between the structural properties of the electrolyte cosolvents and the polysulfide shuttle effect in lithium–sulfur batteries. These findings provide valuable mechanistic insight into the polysulfide shuttle effect in lithium–sulfur batteries, and are instructive when it comes to selecting the most suitable HFE electrolyte cosolvent for different battery systems.

Su, Chi‐Cheung↗
DOE OSTI2026

Environment-imposed selection rules for nuclear-spin conversion of H 2 in molecular crystals

Nuclear-spin conversion in molecular hydrogen is governed by strict symmetry rules that typically require magnetic fields or catalytic surfaces to break. Here we demonstrate that the intrinsic tensor composition of a non-magnetic molecular crystal field can impose and relax these rules without external fields. High-resolution infrared spectra of H 2 in crystalline CO 2 reveal large rank-2 (quadrupolar) crystal-field splittings of the 𝑚 sublevels, while nuclear-spin conversion occurs only through 𝛥𝑚 = 0 channels. Replacing CO 2 with polar N 2 O introduces rank-1 (dipole) components that partially open 𝛥⁢𝑚 ≠ 0 pathways, while incorporation of paramagnetic NO 2 fully lifts the restriction. Furthermore, these results establish a direct correspondence between crystal-field tensor rank and nuclear-spin dynamics, introducing a general symmetry-based framework for designing and controlling spin-isomer populations and quantum-state connectivity in molecular solids.

McLane, Nathan [University of Maryland, College Pa↗