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1. Electrically tunable total reflection of light by oblique helicoidal cholesteric

   https://doi.org/10.1557/s43577-024-00723-8  

   Iadlovska, Olena_S; Thapa, Kamal; Rajabi, Mojtaba; Mrukiewicz, Mateusz; Shiyanovskii, Sergij_V; Lavrentovich, Oleg_D (June 2024, MRS Bulletin)

   AbstractAn oblique helicoidal state of a cholesteric liquid crystal (Ch_OH) is capable of continuous change of the pitch$$P$$ $P$in response to an applied electric field. Such a structure reflects 50% of the unpolarized light incident along the Ch_OHaxis in the electrically tunable band determined by$$P$$ $P$/2. Here, we demonstrate that at an oblique incidence of light, Ch_OHreflects 100% of light of any polarization. This singlet band of total reflection is associated with the full pitch$$P$$ $P$. We also describe the satellite$$P/2$$ $P/2$,$$P/3$$ $P/3$, and$$P/4$$ $P/4$bands. The$$P/2$$ $P/2$and$$P/4$$ $P/4$bands are triplets, whereas$$P/3$$ $P/3$band is a singlet caused by multiple scatterings at$$P$$ $P$and$$P/2$$ $P/2$. A single Ch_OHcell acted upon by an electric field tunes all these bands in a very broad spectral range, from ultraviolet to infrared and beyond, thus representing a structural color device with enormous potential for optical and photonic applications. Impact statementPigments, inks, and dyes produce colors by partially consuming the energy of light. In contrast, structural colors caused by interference and diffraction of light scattered at submicrometer length scales do not involve energy losses, which explains their widespread in Nature and the interest of researchers to develop mimicking materials. The grand challenge is to produce materials in which the structural colors could be dynamically tuned. Among the oldest known materials producing structural colors are cholesteric liquid crystals. Light causes coloration by selective Bragg reflection at the periodic helicoidal structure formed by cholesteric molecules. The cholesteric pitch and thus the color can be altered by chemical composition or by temperature, but, unfortunately, dynamic tuning by electromagnetic field has been elusive. Here, we demonstrate that a cholesteric material in a new oblique helicoidal Ch_OHstate could produce total reflection of an obliquely incident light of any polarization. The material reflects 100% of light within a band that is continuously tunable by the electric field through the entire visible spectrum while preserving its maximum efficiency. Broad electric tunability of total reflection makes the Ch_OHmaterial suitable for applications in energy-saving smart windows, transparent displays, communications, lasers, multispectral imaging, and virtual and augmented reality. Graphical Abstract 

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2. Exploring Jahn-Teller distortions: a local vibrational mode perspective

   https://doi.org/10.1007/s00894-024-05882-8  

   Quintano, Mateus; Moura, Renaldo T; Kraka, Elfi (April 2024, Journal of Molecular Modeling)

   AbstractThe characterization of normal mode (CNM) procedure coupled with an adiabatic connection scheme (ACS) between local and normal vibrational modes, both being a part of the Local Vibrational Mode theory developed in our group, can identify spectral changes as structural fingerprints that monitor symmetry alterations, such as those caused by Jahn-Teller (JT) distortions. Employing the PBE0/Def2-TZVP level of theory, we investigated in this proof-of-concept study the hexaaquachromium cation case,$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$/$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$, as a commonly known example for a JT distortion, followed by the more difficult ferrous and ferric hexacyanide anion case,$$\mathrm {[Fe{(CN)}_6]^{4-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$/$$\mathrm {[Fe{(CN)}_6]^{3-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$. We found that in both cases CNM of the characteristic normal vibrational modes reflects delocalization consistent with high symmetry and ACS confirms symmetry breaking, as evidenced by the separation of axial and equatorial group frequencies. As underlined by the Cremer-Kraka criterion for covalent bonding, from$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$to$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$there is an increase in axial covalency whereas the equatorial bonds shift toward electrostatic character. From$$\mathrm {[Fe{(CN)}_6]^{4-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$to$$\mathrm {[Fe{(CN)}_6]^{3-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$we observed an increase in covalency without altering the bond nature. Distinct$$\pi $$ $\pi$back-donation disparity could be confirmed by comparison with the isolated CN$$^-$$ ${}^{-}$system. In summary, our study positions the CNM/ACS protocol as a robust tool for investigating less-explored JT distortions, paving the way for future applications. Graphical abstractThe adiabatic connection scheme relates local to normal modes, with symmetry breaking giving rise to axial and equatorial group local frequencies 

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3. Rates of convergence for regression with the graph poly-Laplacian

   https://doi.org/10.1007/s43670-023-00075-5  

   Trillos, Nicolás García; Murray, Ryan; Thorpe, Matthew (November 2023, Sampling Theory, Signal Processing, and Data Analysis)

   Abstract In the (special) smoothing spline problem one considers a variational problem with a quadratic data fidelity penalty and Laplacian regularization. Higher order regularity can be obtained via replacing the Laplacian regulariser with a poly-Laplacian regulariser. The methodology is readily adapted to graphs and here we consider graph poly-Laplacian regularization in a fully supervised, non-parametric, noise corrupted, regression problem. In particular, given a dataset$$\{x_i\}_{i=1}^n$$ ${\left\{x_i\right\}}_{i=1}^n$and a set of noisy labels$$\{y_i\}_{i=1}^n\subset \mathbb {R}$$ ${\left\{y_i\right\}}_{i=1}^n\subset R$we let$$u_n{:}\{x_i\}_{i=1}^n\rightarrow \mathbb {R}$$ $u_n:{\left\{x_i\right\}}_{i=1}^n\to R$be the minimizer of an energy which consists of a data fidelity term and an appropriately scaled graph poly-Laplacian term. When$$y_i = g(x_i)+\xi _i$$ $y_i=g\left(x_i\right)+{\xi }_i$, for iid noise$$\xi _i$$ ${\xi }_i$, and using the geometric random graph, we identify (with high probability) the rate of convergence of$$u_n$$ $u_n$togin the large data limit$$n\rightarrow \infty $$ $n\to \infty$. Furthermore, our rate is close to the known rate of convergence in the usual smoothing spline model. 

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4. Size dependence- and induced transformations- of fractional quantum Hall effects under tilted magnetic fields

   https://doi.org/10.1038/s41598-022-22812-x  

   Wijewardena, U. Kushan; Nanayakkara, Tharanga R.; Kriisa, Annika; Reichl, Christian; Wegscheider, Werner; Mani, Ramesh G. (November 2022, Scientific Reports)

   Abstract Two-dimensional electron systems subjected to high transverse magnetic fields can exhibit Fractional Quantum Hall Effects (FQHE). In the GaAs/AlGaAs 2D electron system, a double degeneracy of Landau levels due to electron-spin, is removed by a small Zeeman spin splitting,$$g \mu _B B$$ $g{\mu }_{B}B$, comparable to the correlation energy. Then, a change of the Zeeman splitting relative to the correlation energy can lead to a re-ordering between spin polarized, partially polarized, and unpolarized many body ground states at a constant filling factor. We show here that tuning the spin energy can produce fractionally quantized Hall effect transitions that include both a change in$$\nu$$ $\nu$for the$$R_{xx}$$ $R_{\mathrm{xx}}$minimum, e.g., from$$\nu = 11/7$$ $\nu =11/7$to$$\nu = 8/5$$ $\nu =8/5$, and a corresponding change in the$$R_{xy}$$ $R_{\mathrm{xy}}$, e.g., from$$R_{xy}/R_{K} = (11/7)^{-1}$$ $R_{\mathrm{xy}}/R_K={(11/7)}^{-1}$to$$R_{xy}/R_{K} = (8/5)^{-1}$$ $R_{\mathrm{xy}}/R_K={(8/5)}^{-1}$, with increasing tilt angle. Further, we exhibit a striking size dependence in the tilt angle interval for the vanishing of the$$\nu = 4/3$$ $\nu =4/3$and$$\nu = 7/5$$ $\nu =7/5$resistance minima, including “avoided crossing” type lineshape characteristics, and observable shifts of$$R_{xy}$$ $R_{\mathrm{xy}}$at the$$R_{xx}$$ $R_{\mathrm{xx}}$minima- the latter occurring for$$\nu = 4/3, 7/5$$ $\nu =4/3,7/5$and the 10/7. The results demonstrate both size dependence and the possibility, not just of competition between different spin polarized states at the same$$\nu$$ $\nu$and$$R_{xy}$$ $R_{\mathrm{xy}}$, but also the tilt- or Zeeman-energy-dependent- crossover between distinct FQHE associated with different Hall resistances. 

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5. Electron impact excitation of allowed and forbidden transitions between fine-structure levels in Ti III

   https://doi.org/10.1088/1361-6595/ad95b8  

   Wang, Yang; Cao, Qiu-Yao; Zhu, Xi-Ming; Du, Chun-Meng; Bartschat, Klaus (November 2024, Plasma Sources Science and Technology)

   Abstract Introduction: We present an extensive theoretical investigation of the electron impact excitation of doubly-ionized titanium (Ti III) to meet the needs of spectral analysis and plasma modeling. OBJECTIVES: The main objective of this work is to extend the currently scarce database of both structure and collision data for Ti III. METHODS: The calculation was performed in the close-coupling approximation using theB-splineR-matrix method. The multi-configuration Hartree–Fock method in combination withB-spline configuration interaction expansions and the non-orthogonal orbitals technique is employed for accurate descriptions of the target wave functions and adequate accounts of the various interactions between the target states. Relativistic effects are treated at the semi-relativistic Breit-Pauli approximation level. RESULTS: The present close-coupling expansion includes 138 fine-structure levels of Ti III belonging to the $3d^2$, $4s^2$, $4s4p$, $3d4l$( $l=0-3$), $3d5l$( $l=0-3$), $3d6s$, and $3d6p$configurations. Comprehensive sets of radiative and electron collisional data are reported for all of the possible transitions between the 138 fine-structure levels. Thermally averaged collision strengths are determined using a Maxwellian distribution for a wide range of temperatures from ${10}^2$K to ${10}^5$K. The accuracy of the calculated radiative parameters is validated by comparing with available values from the NIST database and previous literature. CONCLUSION: Given the lack of sufficient currently available experimental and theoretical data, the electron impact excitation cross sections of the Ti III fine-structure levels presented here are systematic, extensive, and internally consistent, thus making them suitable for many modeling applications. 

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