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1. High pressure raman spectroscopy and X-ray diffraction of K2Ca(CO3)2 bütschliite: multiple pressure-induced phase transitions in a double carbonate

   https://doi.org/10.1007/s00269-023-01262-5  

   Zeff, G. ; Kalkan, B. ; Armstrong, K. ; Kunz, M. ; Williams, Q. ( January 2024 , Physics and Chemistry of Minerals)

   The crystal structure and bonding environment of K₂Ca(CO₃)₂bütschliite were probed under isothermal compression via Raman spectroscopy to 95 GPa and single crystal and powder X-ray diffraction to 12 and 68 GPa, respectively. A second order Birch-Murnaghan equation of state fit to the X-ray data yields a bulk modulus,$${K}_{0}=46.9$$$K_0=46.9$GPa with an imposed value of$${K}_{0}^{\prime}= 4$$$K_0^{\prime }=4$for the ambient pressure phase. Compression of bütschliite is highly anisotropic, with contraction along thec-axis accounting for most of the volume change. Bütschliite undergoes a phase transition to a monoclinicC2/mstructure at around 6 GPa, mirroring polymorphism within isostructural borates. A fit to the compression data of the monoclinic phase yields$${V}_{0}=322.2$$$V_0=322.2$ Å³$$,$$$,$$${K}_{0}=24.8$$$K_0=24.8$GPa and$${K}_{0}^{\prime}=4.0$$$K_0^{\prime }=4.0$using a third order fit; the ability to access different compression mechanisms gives rise to a more compressible material than the low-pressure phase. In particular, compression of theC2/mphase involves interlayer displacement and twisting of the [CO₃] units, and an increase in coordination number of the K⁺ion. Three more phase transitions, at ~ 28, 34, and 37 GPa occur based on the Raman spectra and powder diffraction data: these give rise to new [CO₃] bonding environments within the structure.

    

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2. Fast Barycentric-Based Evaluation Over Spectral/hp Elements

   https://doi.org/10.1007/s10915-021-01750-2  

   Laughton, Edward ; Zala, Vidhi ; Narayan, Akil ; Kirby, Robert M. ; Moxey, David ( January 2022 , Journal of Scientific Computing)

   As the use of spectral/hpelement methods, and high-order finite element methods in general, continues to spread, community efforts to create efficient, optimized algorithms associated with fundamental high-order operations have grown. Core tasks such as solution expansion evaluation at quadrature points, stiffness and mass matrix generation, and matrix assembly have received tremendous attention. With the expansion of the types of problems to which high-order methods are applied, and correspondingly the growth in types of numerical tasks accomplished through high-order methods, the number and types of these core operations broaden. This work focuses on solution expansion evaluation at arbitrary points within an element. This operation is core to many postprocessing applications such as evaluation of streamlines and pathlines, as well as to field projection techniques such as mortaring. We expand barycentric interpolation techniques developed on an interval to 2D (triangles and quadrilaterals) and 3D (tetrahedra, prisms, pyramids, and hexahedra) spectral/hpelement methods. We provide efficient algorithms for their implementations, and demonstrate their effectiveness using the spectral/hpelement libraryNektar++by running a series of baseline evaluations against the ‘standard’ Lagrangian method, where an interpolation matrix is generated and matrix-multiplication applied to evaluate a point at a given location. We present results from a rigorous series of benchmarking tests for a variety of element shapes, polynomial orders and dimensions. We show that when the point of interest is to be repeatedly evaluated, the barycentric method performs at worst$$50\%$$$50\%$slower, when compared to a cached matrix evaluation. However, when the point of interest changes repeatedly so that the interpolation matrix must be regenerated in the ‘standard’ approach, the barycentric method yields far greater performance, with a minimum speedup factor of$$7\times $$$7\times$. Furthermore, when derivatives of the solution evaluation are also required, the barycentric method in general slightly outperforms the cached interpolation matrix method across all elements and orders, with an up to$$30\%$$$30\%$speedup. Finally we investigate a real-world example of scalar transport using a non-conformal discontinuous Galerkin simulation, in which we observe around$$6\times $$$6\times$speedup in computational time for the barycentric method compared to the matrix-based approach. We also explore the complexity of both interpolation methods and show that the barycentric interpolation method requires$${\mathcal {O}}(k)$$$O\left(k\right)$storage compared to a best case space complexity of$${\mathcal {O}}(k^2)$$$O\left(k^2\right)$for the Lagrangian interpolation matrix method.

    

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3. Reduction of the electroweak correlation in the PDF updating by using the forward–backward asymmetry of Drell–Yan process

   https://doi.org/10.1140/epjc/s10052-022-10280-6  

   Yang, Siqi ; Fu, Yao ; Liu, Minghui ; Zhang, Renyou ; Hou, Tie-Jiun ; Wang, Chen ; Yin, Hang ; Han, Liang ; Yuan, C. -P. ( April 2022 , The European Physical Journal C)

   We propose a new observable for the measurement of the forward–backward asymmetry$$(A_{FB})$$$\left(A_{\mathrm{FB}}\right)$in Drell–Yan lepton production. At hadron colliders, the$$A_{FB}$$$A_{\mathrm{FB}}$distribution is sensitive to both the electroweak (EW) fundamental parameter$$\sin ^{2} \theta _{W}$$${sin}^2{\theta }_W$, the weak mixing angle, and the parton distribution functions (PDFs). Hence, the determination of$$\sin ^{2} \theta _{W}$$${sin}^2{\theta }_W$and the updating of PDFs by directly using the same$$A_{FB}$$$A_{\mathrm{FB}}$spectrum are strongly correlated. This correlation would introduce large bias or uncertainty into both precise measurements of EW and PDF sectors. In this article, we show that the sensitivity of$$A_{FB}$$$A_{\mathrm{FB}}$on$$\sin ^{2} \theta _{W}$$${sin}^2{\theta }_W$is dominated by its average value around theZpole region, while the shape (or gradient) of the$$A_{FB}$$$A_{\mathrm{FB}}$spectrum is insensitive to$$\sin ^{2} \theta _{W}$$${sin}^2{\theta }_W$and contains important information on the PDF modeling. Accordingly, a new observable related to the gradient of the spectrum is introduced, and demonstrated to be able to significantly reduce the potential bias on the determination of$$\sin ^{2} \theta _{W}$$${sin}^2{\theta }_W$when updating the PDFs using the same$$A_{FB}$$$A_{\mathrm{FB}}$data.

    

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4. Molecular polariton electroabsorption

   https://doi.org/10.1038/s41467-022-35589-4  

   Cheng, Chiao-Yu ; Krainova, Nina ; Brigeman, Alyssa N. ; Khanna, Ajay ; Shedge, Sapana ; Isborn, Christine ; Yuen-Zhou, Joel ; Giebink, Noel C. ( December 2022 , Nature Communications)

   We investigate electroabsorption (EA) in organic semiconductor microcavities to understand whether strong light-matter coupling non-trivially alters their nonlinear optical [$${\chi }^{(3)}\left(\omega,{{{{\mathrm{0,0}}}}}\right)$$${\chi }^{\left(3\right)}\left(\omega ,\mathrm{0,\; 0}\right)$] response. Focusing on strongly-absorbing squaraine (SQ) molecules dispersed in a wide-gap host matrix, we find that classical transfer matrix modeling accurately captures the EA response of low concentration SQ microcavities with a vacuum Rabi splitting of$$\hslash \Omega \approx 200$$$\hslash \Omega \approx 200$meV, but fails for high concentration cavities with$$\hslash \Omega \approx 420$$$\hslash \Omega \approx 420$meV. Rather than new physics in the ultrastrong coupling regime, however, we attribute the discrepancy at high SQ concentration to a nearly dark H-aggregate state below the SQ exciton transition, which goes undetected in the optical constant dispersion on which the transfer matrix model is based, but nonetheless interacts with and enhances the EA response of the lower polariton mode. These results indicate that strong coupling can be used to manipulate EA (and presumably other optical nonlinearities) from organic microcavities by controlling the energy of polariton modes relative to other states in the system, but it does not alter the intrinsic optical nonlinearity of the organic semiconductor inside the cavity.

    

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5. Metasurface-stabilized optical microcavities

   https://doi.org/10.1038/s41467-023-36873-7  

   Ossiander, Marcus ; Meretska, Maryna Leonidivna ; Rourke, Sarah ; Spägele, Christina ; Yin, Xinghui ; Benea-Chelmus, Ileana-Cristina ; Capasso, Federico ( February 2023 , Nature Communications)

   Cavities concentrate light and enhance its interaction with matter. Confining to microscopic volumes is necessary for many applications but space constraints in such cavities limit the design freedom. Here we demonstrate stable optical microcavities by counteracting the phase evolution of the cavity modes using an amorphous Silicon metasurface as cavity end mirror. Careful design allows us to limit the metasurface scattering losses at telecom wavelengths to less than 2% and using a distributed Bragg reflector as metasurface substrate ensures high reflectivity. Our demonstration experimentally achieves telecom-wavelength microcavities with quality factors of up to 4600, spectral resonance linewidths below 0.4 nm, and mode volumes below$$2.7{\lambda }^{3}$$$2.7{\lambda }^3$. The method introduces freedom to stabilize modes with arbitrary transverse intensity profiles and to design cavity-enhanced hologram modes. Our approach introduces the nanoscopic light control capabilities of dielectric metasurfaces to cavity electrodynamics and is industrially scalable using semiconductor manufacturing processes.

    

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